N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide

C28H27ClN4O3S — CID 4259337

About N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide

N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide (PubChem CID 4259337) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
• PubChem CID: 4259337
• Molecular Formula: C28H27ClN4O3S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.15
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccccc2Cl)cc1
• InChI: InChI=1S/C28H27ClN4O3S/c1-19-12-14-21(15-13-19)31-26(35)18-37-28-32-24-10-5-3-8-22(24)27(36)33(28)16-6-11-25(34)30-17-20-7-2-4-9-23(20)29/h2-5,7-10,12-15H,6,11,16-18H2,1H3,(H,30,34)(H,31,35)
• InChIKey: ZIRVVYDRAOMFAK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide (CID 4259337) is N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide is Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccccc2Cl)cc1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?

The InChIKey is ZIRVVYDRAOMFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c1-19-12-14-21(15-13-19)31-26(35)18-37-28-32-24-10-5-3-8-22(24)27(36)33(28)16-6-11-25(34)30-17-20-7-2-4-9-23(20)29/h2-5,7-10,12-15H,6,11,16-18H2,1H3,(H,30,34)(H,31,35).

What are the key properties of N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide?

N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide has a molecular weight of 535.07 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 4259337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).