4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide

C32H33N3O4S2 — CID 66689293

About 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide

4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 66689293) has the molecular formula C32H33N3O4S2 and a molecular weight of 587.77 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
• PubChem CID: 66689293
• Molecular Formula: C32H33N3O4S2
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.19
• IUPAC Name: 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
• SMILES: COc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3ccc(-c4cccs4)cc3c2=O)cc1
• InChI: InChI=1S/C32H33N3O4S2/c1-21(34(5)41(37,38)26-16-10-23(11-17-26)32(2,3)4)30-33-28-18-9-22(29-8-7-19-40-29)20-27(28)31(36)35(30)24-12-14-25(39-6)15-13-24/h7-21H,1-6H3
• InChIKey: VERDMYYQVKJSLV-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide (CID 66689293) is 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide is COc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3ccc(-c4cccs4)cc3c2=O)cc1.

What is the InChIKey of 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?

The InChIKey is VERDMYYQVKJSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4S2/c1-21(34(5)41(37,38)26-16-10-23(11-17-26)32(2,3)4)30-33-28-18-9-22(29-8-7-19-40-29)20-27(28)31(36)35(30)24-12-14-25(39-6)15-13-24/h7-21H,1-6H3.

What are the key properties of 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?

4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 587.77 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 66689293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).