2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide

C30H34N4O6S2 — CID 46370168

About 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide

2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 46370168) has the molecular formula C30H34N4O6S2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 46370168
• Molecular Formula: C30H34N4O6S2
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide
• SMILES: CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1ccc(C)cc1
• InChI: InChI=1S/C30H34N4O6S2/c1-5-27(28(35)32-18-21-8-6-19(2)7-9-21)41-30-33-24-17-26(40-4)25(39-3)16-23(24)29(36)34(30)15-14-20-10-12-22(13-11-20)42(31,37)38/h6-13,16-17,27H,5,14-15,18H2,1-4H3,(H,32,35)(H2,31,37,38)
• InChIKey: MOFOYQVBKXBZIU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 142.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide (CID 46370168) is 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide.

What is the SMILES notation for 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide?

The canonical SMILES for 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide is CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1ccc(C)cc1.

What is the InChIKey of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide?

The InChIKey is MOFOYQVBKXBZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6S2/c1-5-27(28(35)32-18-21-8-6-19(2)7-9-21)41-30-33-24-17-26(40-4)25(39-3)16-23(24)29(36)34(30)15-14-20-10-12-22(13-11-20)42(31,37)38/h6-13,16-17,27H,5,14-15,18H2,1-4H3,(H,32,35)(H2,31,37,38).

What are the key properties of 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide?

2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 610.76 g/mol, XLogP of 3.80, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 46370168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).