1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea

C26H25ClN4O2S — CID 42714098

About 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea

1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 42714098) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea
• PubChem CID: 42714098
• Molecular Formula: C26H25ClN4O2S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.14
• IUPAC Name: 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea
• SMILES: CSc1ccc(NC(=O)N(Cc2ccccc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2C)cc1
• InChI: InChI=1S/C26H25ClN4O2S/c1-17(24-29-23-14-9-19(27)15-22(23)25(32)30(24)2)31(16-18-7-5-4-6-8-18)26(33)28-20-10-12-21(34-3)13-11-20/h4-15,17H,16H2,1-3H3,(H,28,33)
• InChIKey: OFCNFTGLSFYHMH-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea?

The IUPAC name of 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea (CID 42714098) is 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea.

What is the SMILES notation for 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea?

The canonical SMILES for 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)N(Cc2ccccc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2C)cc1.

What is the InChIKey of 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea?

The InChIKey is OFCNFTGLSFYHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-17(24-29-23-14-9-19(27)15-22(23)25(32)30(24)2)31(16-18-7-5-4-6-8-18)26(33)28-20-10-12-21(34-3)13-11-20/h4-15,17H,16H2,1-3H3,(H,28,33).

What are the key properties of 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea?

1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 493.03 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 42714098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).