5H2

methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate

Created:	2015-09-24
Last modified:	2016-01-27

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1 entries where 5H2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	22

2D diagram of 5H2

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Chemical Component Summary
Name	methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate
Systematic Name (OpenEye OEToolkits)	methyl N-[2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]carbamate
Formula	C₂₂ H₁₇ Cl N₄ O₃ S
Molecular Weight	452.913
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2cc1c3c(CCOc1cc2NC(=O)OC)cc(s3)c4n(cnn4)c5c(cccc5)Cl
SMILES	CACTVS	3.385	COC(=O)Nc1ccc2c(OCCc3cc(sc23)c4nncn4c5ccccc5Cl)c1
SMILES	OpenEye OEToolkits	1.9.2	COC(=O)Nc1ccc-2c(c1)OCCc3c2sc(c3)c4nncn4c5ccccc5Cl
Canonical SMILES	CACTVS	3.385	COC(=O)Nc1ccc2c(OCCc3cc(sc23)c4nncn4c5ccccc5Cl)c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	COC(=O)Nc1ccc-2c(c1)OCCc3c2sc(c3)c4nncn4c5ccccc5Cl
InChI	InChI	1.03	InChI=1S/C22H17ClN4O3S/c1-29-22(28)25-14-6-7-15-18(11-14)30-9-8-13-10-19(31-20(13)15)21-26-24-12-27(21)17-5-3-2-4-16(17)23/h2-7,10-12H,8-9H2,1H3,(H,25,28)
InChIKey	InChI	1.03	IMSBGZSMSGCJBM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3770332
PubChem	44242164
ChEMBL	CHEMBL3770332

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