(6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

C26H25N3O4S — CID 92719674

IUPAC(6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c(OC)c1
InChIInChI=1S/C26H25N3O4S/c1-32-16-12-13-18(22(15-16)33-2)28-26(31)29-20-9-4-3-7-17(20)27-19-8-5-10-21(30)24(19)25(29)23-11-6-14-34-23/h3-4,6-7,9,11-15,25,27H,5,8,10H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeyVYCHCGFNLYICGH-RUZDIDTESA-N
MW475.57 g/mol
LogP5.98
Rot. Bonds4

About (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

(6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92719674) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID92719674
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name(6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c(OC)c1
InChIInChI=1S/C26H25N3O4S/c1-32-16-12-13-18(22(15-16)33-2)28-26(31)29-20-9-4-3-7-17(20)27-19-8-5-10-21(30)24(19)25(29)23-11-6-14-34-23/h3-4,6-7,9,11-15,25,27H,5,8,10H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeyVYCHCGFNLYICGH-RUZDIDTESA-N
XLogP5.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide with MolForge

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Related Compounds

(6R)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719673
N-(3,5-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366930
(6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719677
N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366924
N-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366898
(6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990409
(6S)-N-(2,4-dimethylphenyl)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732919
N-(2,4-dimethylphenyl)-2-[(6R)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92732818
(6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719661
(6S)-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732994
5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 43913021
N-(3,4-dimethylphenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 46366858

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 92719674) is (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c(OC)c1.
What is the InChIKey of (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is VYCHCGFNLYICGH-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-32-16-12-13-18(22(15-16)33-2)28-26(31)29-20-9-4-3-7-17(20)27-19-8-5-10-21(30)24(19)25(29)23-11-6-14-34-23/h3-4,6-7,9,11-15,25,27H,5,8,10H2,1-2H3,(H,28,31)/t25-/m1/s1.
What are the key properties of (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
(6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92719674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).