3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

C27H24FN3O4S — CID 46284617

About 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46284617) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• PubChem CID: 46284617
• Molecular Formula: C27H24FN3O4S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.15
• IUPAC Name: 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• SMILES: COc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H24FN3O4S/c1-16(2)29-25(33)18-6-13-22-23(14-18)30-27(31(26(22)34)20-9-7-19(28)8-10-20)36-15-24(32)17-4-11-21(35-3)12-5-17/h4-14,16H,15H2,1-3H3,(H,29,33)
• InChIKey: WNNXHYJNOICAQH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The IUPAC name of 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46284617) is 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

What is the SMILES notation for 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The canonical SMILES for 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is COc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2-c2ccc(F)cc2)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The InChIKey is WNNXHYJNOICAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-16(2)29-25(33)18-6-13-22-23(14-18)30-27(31(26(22)34)20-9-7-19(28)8-10-20)36-15-24(32)17-4-11-21(35-3)12-5-17/h4-14,16H,15H2,1-3H3,(H,29,33).

What are the key properties of 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46284617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).