(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H25ClN2O2S — CID 1221274

IUPAC(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1cccs1
InChIInChI=1S/C27H25ClN2O2S/c1-27(2)15-20-25(22(31)16-27)26(23-8-5-13-33-23)30(21-7-4-3-6-19(21)29-20)24(32)14-17-9-11-18(28)12-10-17/h3-13,26,29H,14-16H2,1-2H3/t26-/m1/s1
InChIKeyXHMXHRRDVAVGLM-AREMUKBSSA-N
MW477.03 g/mol
LogP6.79
Rot. Bonds3

About (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1221274) has the molecular formula C27H25ClN2O2S and a molecular weight of 477.03 g/mol. Its IUPAC name is (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1221274
Molecular FormulaC27H25ClN2O2S
Molecular Weight477.03 g/mol
Exact Mass476.13
IUPAC Name(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1cccs1
InChIInChI=1S/C27H25ClN2O2S/c1-27(2)15-20-25(22(31)16-27)26(23-8-5-13-33-23)30(21-7-4-3-6-19(21)29-20)24(32)14-17-9-11-18(28)12-10-17/h3-13,26,29H,14-16H2,1-2H3/t26-/m1/s1
InChIKeyXHMXHRRDVAVGLM-AREMUKBSSA-N
XLogP6.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-5-[2-(4-chlorophenyl)acetyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94482325
5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 628074
(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51458589
9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2860519
(6R)-9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219515
6-(2,6-dichlorophenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4549185
6-(5-bromothiophen-2-yl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2864750
(6S)-N-cyclopentyl-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732932
(6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 26817098
(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
2-[(6R)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 28990620
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

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1221274) is (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1cccs1.
What is the InChIKey of (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XHMXHRRDVAVGLM-AREMUKBSSA-N. The full InChI is InChI=1S/C27H25ClN2O2S/c1-27(2)15-20-25(22(31)16-27)26(23-8-5-13-33-23)30(21-7-4-3-6-19(21)29-20)24(32)14-17-9-11-18(28)12-10-17/h3-13,26,29H,14-16H2,1-2H3/t26-/m1/s1.
What are the key properties of (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 477.03 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1221274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).