(6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C34H31ClN2O2S — CID 2717548

IUPAC(6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)(C)c1ccc([C@@H]2C=C3Nc4ccccc4N(C(=O)c4cccs4)[C@H](c4ccccc4Cl)[C@H]3C(=O)C2)cc1
InChIInChI=1S/C34H31ClN2O2S/c1-34(2,3)23-16-14-21(15-17-23)22-19-27-31(29(38)20-22)32(24-9-4-5-10-25(24)35)37(33(39)30-13-8-18-40-30)28-12-7-6-11-26(28)36-27/h4-19,22,31-32,36H,20H2,1-3H3/t22-,31-,32-/m1/s1
InChIKeyBFMWOGOHEGCZQR-RZYUNOLVSA-N
MW567.15 g/mol
LogP8.77
Rot. Bonds3

About (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2717548) has the molecular formula C34H31ClN2O2S and a molecular weight of 567.15 g/mol. Its IUPAC name is (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2717548
Molecular FormulaC34H31ClN2O2S
Molecular Weight567.15 g/mol
Exact Mass566.18
IUPAC Name(6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)(C)c1ccc([C@@H]2C=C3Nc4ccccc4N(C(=O)c4cccs4)[C@H](c4ccccc4Cl)[C@H]3C(=O)C2)cc1
InChIInChI=1S/C34H31ClN2O2S/c1-34(2,3)23-16-14-21(15-17-23)22-19-27-31(29(38)20-22)32(24-9-4-5-10-25(24)35)37(33(39)30-13-8-18-40-30)28-12-7-6-11-26(28)36-27/h4-19,22,31-32,36H,20H2,1-3H3/t22-,31-,32-/m1/s1
InChIKeyBFMWOGOHEGCZQR-RZYUNOLVSA-N
XLogP8.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.15
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 2717548) is (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(C)(C)c1ccc([C@@H]2C=C3Nc4ccccc4N(C(=O)c4cccs4)[C@H](c4ccccc4Cl)[C@H]3C(=O)C2)cc1.
What is the InChIKey of (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BFMWOGOHEGCZQR-RZYUNOLVSA-N. The full InChI is InChI=1S/C34H31ClN2O2S/c1-34(2,3)23-16-14-21(15-17-23)22-19-27-31(29(38)20-22)32(24-9-4-5-10-25(24)35)37(33(39)30-13-8-18-40-30)28-12-7-6-11-26(28)36-27/h4-19,22,31-32,36H,20H2,1-3H3/t22-,31-,32-/m1/s1.
What are the key properties of (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 567.15 g/mol, XLogP of 8.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,9S)-9-(4-tert-butylphenyl)-6-(2-chlorophenyl)-5-(thiophene-2-carbonyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2717548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).