N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide

C26H25ClFN3O2S — CID 42721218

About N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 42721218) has the molecular formula C26H25ClFN3O2S and a molecular weight of 498.02 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide
• PubChem CID: 42721218
• Molecular Formula: C26H25ClFN3O2S
• Molecular Weight: 498.02 g/mol
• Exact Mass: 497.13
• IUPAC Name: N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC(C)C)C(=O)c1cccs1
• InChI: InChI=1S/C26H25ClFN3O2S/c1-4-22(30(15-16(2)3)26(33)23-10-7-13-34-23)24-29-21-9-6-5-8-18(21)25(32)31(24)17-11-12-20(28)19(27)14-17/h5-14,16,22H,4,15H2,1-3H3
• InChIKey: GCXZEAPAIGLKFC-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.02
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide?

The IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide (CID 42721218) is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC(C)C)C(=O)c1cccs1.

What is the InChIKey of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide?

The InChIKey is GCXZEAPAIGLKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O2S/c1-4-22(30(15-16(2)3)26(33)23-10-7-13-34-23)24-29-21-9-6-5-8-18(21)25(32)31(24)17-11-12-20(28)19(27)14-17/h5-14,16,22H,4,15H2,1-3H3.

What are the key properties of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide?

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 498.02 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 42721218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).