(6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide

C28H25Cl2N3OS — CID 41030761

IUPAC(6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H25Cl2N3OS/c1-28(2)15-22-25(24(34)16-28)26(17-12-13-19(29)20(30)14-17)33(23-11-7-6-10-21(23)32-22)27(35)31-18-8-4-3-5-9-18/h3-14,26,32H,15-16H2,1-2H3,(H,31,35)/t26-/m0/s1
InChIKeyCLAMJFSJTARIRP-SANMLTNESA-N
MW522.50 g/mol
LogP8.01
Rot. Bonds2

About (6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide

(6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide (PubChem CID 41030761) has the molecular formula C28H25Cl2N3OS and a molecular weight of 522.50 g/mol. Its IUPAC name is (6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide.

Molecular Properties

Compound Name(6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
PubChem CID41030761
Molecular FormulaC28H25Cl2N3OS
Molecular Weight522.50 g/mol
Exact Mass521.11
IUPAC Name(6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H25Cl2N3OS/c1-28(2)15-22-25(24(34)16-28)26(17-12-13-19(29)20(30)14-17)33(23-11-7-6-10-21(23)32-22)27(35)31-18-8-4-3-5-9-18/h3-14,26,32H,15-16H2,1-2H3,(H,31,35)/t26-/m0/s1
InChIKeyCLAMJFSJTARIRP-SANMLTNESA-N
XLogP8.01
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 1350769
(6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 1350650
(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
6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 5036975
(6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1239666
2-[6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-quinolin-3-ylacetamide
CID 19056027
methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1399555
6-(4-chlorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2861365
(6S)-6-(4-fluorophenyl)-N,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732890
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6R)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51454622

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
The IUPAC name of (6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide (CID 41030761) is (6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide.
What is the SMILES notation for (6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
The canonical SMILES for (6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
The InChIKey is CLAMJFSJTARIRP-SANMLTNESA-N. The full InChI is InChI=1S/C28H25Cl2N3OS/c1-28(2)15-22-25(24(34)16-28)26(17-12-13-19(29)20(30)14-17)33(23-11-7-6-10-21(23)32-22)27(35)31-18-8-4-3-5-9-18/h3-14,26,32H,15-16H2,1-2H3,(H,31,35)/t26-/m0/s1.
What are the key properties of (6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
(6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide has a molecular weight of 522.50 g/mol, XLogP of 8.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide is sourced from PubChem (CID 41030761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).