methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

C32H26N2O4S — CID 1394851

About methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 1394851) has the molecular formula C32H26N2O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
• PubChem CID: 1394851
• Molecular Formula: C32H26N2O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.16
• IUPAC Name: methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H26N2O4S/c1-38-32(37)22-15-13-20(14-16-22)30-29-25(18-23(19-27(29)35)28-12-7-17-39-28)33-24-10-5-6-11-26(24)34(30)31(36)21-8-3-2-4-9-21/h2-17,23,30,33H,18-19H2,1H3/t23-,30+/m1/s1
• InChIKey: JKUBBKLSTHOFOP-DJUQAAIZSA-N
• XLogP: 6.75
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?

The IUPAC name of methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 1394851) is methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.

What is the SMILES notation for methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?

The canonical SMILES for methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1.

What is the InChIKey of methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?

The InChIKey is JKUBBKLSTHOFOP-DJUQAAIZSA-N. The full InChI is InChI=1S/C32H26N2O4S/c1-38-32(37)22-15-13-20(14-16-22)30-29-25(18-23(19-27(29)35)28-12-7-17-39-28)33-24-10-5-6-11-26(24)34(30)31(36)21-8-3-2-4-9-21/h2-17,23,30,33H,18-19H2,1H3/t23-,30+/m1/s1.

What are the key properties of methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?

methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 534.64 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 1394851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).