N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide

C19H22ClN3O2S — CID 136685408

About N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide

N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide (PubChem CID 136685408) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
• PubChem CID: 136685408
• Molecular Formula: C19H22ClN3O2S
• Molecular Weight: 391.92 g/mol
• Exact Mass: 391.11
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C19H22ClN3O2S/c1-3-16(18(25)21-12-9-8-11(2)14(20)10-12)26-19-22-15-7-5-4-6-13(15)17(24)23-19/h8-10,16H,3-7H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: NPRPVWTZHGKDGC-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.92
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide (CID 136685408) is N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(c(=O)[nH]1)CCCC2)C(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?

The InChIKey is NPRPVWTZHGKDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-3-16(18(25)21-12-9-8-11(2)14(20)10-12)26-19-22-15-7-5-4-6-13(15)17(24)23-19/h8-10,16H,3-7H2,1-2H3,(H,21,25)(H,22,23,24).

What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide?

N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide has a molecular weight of 391.92 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 136685408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).