phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate

C30H30N2O3S — CID 41090133

About phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate

phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate (PubChem CID 41090133) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate.

Molecular Properties

• Compound Name: phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
• PubChem CID: 41090133
• Molecular Formula: C30H30N2O3S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.20
• IUPAC Name: phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
• SMILES: CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Oc2ccccc2)cc1
• InChI: InChI=1S/C30H30N2O3S/c1-30(2)17-24-28(26(33)18-30)29(20-13-15-22(36-3)16-14-20)32(25-12-8-7-11-23(25)31-24)19-27(34)35-21-9-5-4-6-10-21/h4-16,29,31H,17-19H2,1-3H3/t29-/m1/s1
• InChIKey: KEDLHCOZJNNAFL-GDLZYMKVSA-N
• XLogP: 6.63
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

The IUPAC name of phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate (CID 41090133) is phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate.

What is the SMILES notation for phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

The canonical SMILES for phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate is CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Oc2ccccc2)cc1.

What is the InChIKey of phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

The InChIKey is KEDLHCOZJNNAFL-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-30(2)17-24-28(26(33)18-30)29(20-13-15-22(36-3)16-14-20)32(25-12-8-7-11-23(25)31-24)19-27(34)35-21-9-5-4-6-10-21/h4-16,29,31H,17-19H2,1-3H3/t29-/m1/s1.

What are the key properties of phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate has a molecular weight of 498.65 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate is sourced from PubChem (CID 41090133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).