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

C31H33N3O4S — CID 1350650

IUPAC(6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
SMILESCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H33N3O4S/c1-31(2)17-22-27(24(35)18-31)28(19-15-25(36-3)29(38-5)26(16-19)37-4)34(23-14-10-9-13-21(23)33-22)30(39)32-20-11-7-6-8-12-20/h6-16,28,33H,17-18H2,1-5H3,(H,32,39)/t28-/m0/s1
InChIKeyARFXTIMIICRYDH-NDEPHWFRSA-N
MW543.69 g/mol
LogP6.73
Rot. Bonds5

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

(6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide (PubChem CID 1350650) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is (6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide.

Molecular Properties

Compound Name(6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
PubChem CID1350650
Molecular FormulaC31H33N3O4S
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC Name(6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
SMILESCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H33N3O4S/c1-31(2)17-22-27(24(35)18-31)28(19-15-25(36-3)29(38-5)26(16-19)37-4)34(23-14-10-9-13-21(23)33-22)30(39)32-20-11-7-6-8-12-20/h6-16,28,33H,17-18H2,1-5H3,(H,32,39)/t28-/m0/s1
InChIKeyARFXTIMIICRYDH-NDEPHWFRSA-N
XLogP6.73
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(6R,9S)-7-oxo-N,9-diphenyl-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carbothioamide
CID 98454221
(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
(6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 1350769
(6R)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51454622
(6R)-5-acetyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1365545
5-benzoyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867693
2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 19055724
methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1399555
5-acetyl-6-(3,5-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17027544
6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 5036975
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009458
2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 19055723

Frequently Asked Questions

What is the IUPAC name of (6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
The IUPAC name of (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) is (6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide.
What is the SMILES notation for (6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
The canonical SMILES for (6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide is COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC.
What is the InChIKey of (6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
The InChIKey is ARFXTIMIICRYDH-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-31(2)17-22-27(24(35)18-31)28(19-15-25(36-3)29(38-5)26(16-19)37-4)34(23-14-10-9-13-21(23)33-22)30(39)32-20-11-7-6-8-12-20/h6-16,28,33H,17-18H2,1-5H3,(H,32,39)/t28-/m0/s1.
What are the key properties of (6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
(6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide has a molecular weight of 543.69 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9,9-dimethyl-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide is sourced from PubChem (CID 1350650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).