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

C32H28N4O3S — CID 75176489

IUPAC1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2C)C1=O
InChIInChI=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)
InChIKeyZTYHUXIFTSAZPT-UHFFFAOYSA-N
MW548.67 g/mol
LogP5.93
Rot. Bonds7

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 Name1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea
PubChem CID75176489
Molecular FormulaC32H28N4O3S
Molecular Weight548.67 g/mol
Exact Mass548.19
IUPAC Name1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2C)C1=O
InChIInChI=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)
InChIKeyZTYHUXIFTSAZPT-UHFFFAOYSA-N
XLogP5.93
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).