1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea

C32H28N4O3S — CID 75176489

About 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea

1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea (PubChem CID 75176489) has the molecular formula C32H28N4O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea
• PubChem CID: 75176489
• Molecular Formula: C32H28N4O3S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.19
• IUPAC Name: 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea
• SMILES: CSc1ccccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2C)C1=O
• InChI: InChI=1S/C32H28N4O3S/c1-21-12-6-7-15-23(21)27(37)20-36-26-18-10-8-16-24(26)29(22-13-4-3-5-14-22)34-30(31(36)38)35-32(39)33-25-17-9-11-19-28(25)40-2/h3-19,30H,20H2,1-2H3,(H2,33,35,39)
• InChIKey: ZTYHUXIFTSAZPT-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea?

The IUPAC name of 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea (CID 75176489) is 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea.

What is the SMILES notation for 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea?

The canonical SMILES for 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea is CSc1ccccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2C)C1=O.

What is the InChIKey of 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea?

The InChIKey is ZTYHUXIFTSAZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3S/c1-21-12-6-7-15-23(21)27(37)20-36-26-18-10-8-16-24(26)29(22-13-4-3-5-14-22)34-30(31(36)38)35-32(39)33-25-17-9-11-19-28(25)40-2/h3-19,30H,20H2,1-2H3,(H2,33,35,39).

What are the key properties of 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea?

1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea has a molecular weight of 548.67 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea is sourced from PubChem (CID 75176489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).