5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C26H24N2O2S2 — CID 43913021

IUPAC5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2cccs2)cc1
InChIInChI=1S/C26H24N2O2S2/c1-17-11-13-18(14-12-17)32-16-24(30)28-21-8-3-2-6-19(21)27-20-7-4-9-22(29)25(20)26(28)23-10-5-15-31-23/h2-3,5-6,8,10-15,26-27H,4,7,9,16H2,1H3
InChIKeyYEVUWUHJMNUJMQ-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.36
Rot. Bonds4

About 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 43913021) has the molecular formula C26H24N2O2S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID43913021
Molecular FormulaC26H24N2O2S2
Molecular Weight460.62 g/mol
Exact Mass460.13
IUPAC Name5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2cccs2)cc1
InChIInChI=1S/C26H24N2O2S2/c1-17-11-13-18(14-12-17)32-16-24(30)28-21-8-3-2-6-19(21)27-20-7-4-9-22(29)25(20)26(28)23-10-5-15-31-23/h2-3,5-6,8,10-15,26-27H,4,7,9,16H2,1H3
InChIKeyYEVUWUHJMNUJMQ-UHFFFAOYSA-N
XLogP6.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

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
1-morpholin-4-yl-4-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)butane-1,4-dione
CID 46366991
(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7278745
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
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
(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
(6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 26817098
N-(2,3-dimethylphenyl)-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92733140
(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
(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-cyclopentyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92732799
N-cycloheptyl-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92503273

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 43913021) is 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2cccs2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is YEVUWUHJMNUJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S2/c1-17-11-13-18(14-12-17)32-16-24(30)28-21-8-3-2-6-19(21)27-20-7-4-9-22(29)25(20)26(28)23-10-5-15-31-23/h2-3,5-6,8,10-15,26-27H,4,7,9,16H2,1H3.
What are the key properties of 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 460.62 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 43913021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).