(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C39H33ClN2O4S — CID 92905548

IUPAC(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C39H33ClN2O4S/c1-2-45-35-23-27(16-19-34(35)46-24-25-14-17-29(40)18-15-25)38-37-31(21-28(22-33(37)43)26-9-4-3-5-10-26)41-30-11-6-7-12-32(30)42(38)39(44)36-13-8-20-47-36/h3-20,23,28,38,41H,2,21-22,24H2,1H3/t28-,38-/m0/s1
InChIKeyGEGDYHYQKVHQKW-SNFDCCKOSA-N
MW661.22 g/mol
LogP9.59
Rot. Bonds8

About (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 92905548) has the molecular formula C39H33ClN2O4S and a molecular weight of 661.22 g/mol. Its IUPAC name is (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID92905548
Molecular FormulaC39H33ClN2O4S
Molecular Weight661.22 g/mol
Exact Mass660.18
IUPAC Name(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C39H33ClN2O4S/c1-2-45-35-23-27(16-19-34(35)46-24-25-14-17-29(40)18-15-25)38-37-31(21-28(22-33(37)43)26-9-4-3-5-10-26)41-30-11-6-7-12-32(30)42(38)39(44)36-13-8-20-47-36/h3-20,23,28,38,41H,2,21-22,24H2,1H3/t28-,38-/m0/s1
InChIKeyGEGDYHYQKVHQKW-SNFDCCKOSA-N
XLogP9.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.22
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S,9S)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-hexanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 99660889
(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 99661876
5-benzoyl-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3565522
(6R,9R)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94485325
(6R,9S)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94484305
methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 4245851
4-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 4527951
(6R,9R)-5-acetyl-6-(3-chlorophenyl)-9-(4-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493200
(6S,9S)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386875
(6R,9R)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386872
(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40962154
(6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1213523

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 92905548) is (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCOc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GEGDYHYQKVHQKW-SNFDCCKOSA-N. The full InChI is InChI=1S/C39H33ClN2O4S/c1-2-45-35-23-27(16-19-34(35)46-24-25-14-17-29(40)18-15-25)38-37-31(21-28(22-33(37)43)26-9-4-3-5-10-26)41-30-11-6-7-12-32(30)42(38)39(44)36-13-8-20-47-36/h3-20,23,28,38,41H,2,21-22,24H2,1H3/t28-,38-/m0/s1.
What are the key properties of (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 661.22 g/mol, XLogP of 9.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 92905548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).