2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C27H22N4O2S2 — CID 5141315

About 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 5141315) has the molecular formula C27H22N4O2S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 5141315
• Molecular Formula: C27H22N4O2S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.12
• IUPAC Name: 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1ccccc1-n1c(SC(C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O
• InChI: InChI=1S/C27H22N4O2S2/c1-17-10-6-9-15-23(17)31-25(33)20-13-7-8-14-21(20)29-27(31)35-18(2)24(32)30-26-28-22(16-34-26)19-11-4-3-5-12-19/h3-16,18H,1-2H3,(H,28,30,32)
• InChIKey: NAKIIXKKHFGPLS-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 5141315) is 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is Cc1ccccc1-n1c(SC(C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O.

What is the InChIKey of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is NAKIIXKKHFGPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S2/c1-17-10-6-9-15-23(17)31-25(33)20-13-7-8-14-21(20)29-27(31)35-18(2)24(32)30-26-28-22(16-34-26)19-11-4-3-5-12-19/h3-16,18H,1-2H3,(H,28,30,32).

What are the key properties of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 498.63 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 5141315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).