2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

C30H31N3O5S — CID 46284269

About 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46284269) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• PubChem CID: 46284269
• Molecular Formula: C30H31N3O5S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.20
• IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• SMILES: COc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2-c2cc(C)cc(C)c2)cc1OC
• InChI: InChI=1S/C30H31N3O5S/c1-17(2)31-28(35)21-7-9-23-24(14-21)32-30(33(29(23)36)22-12-18(3)11-19(4)13-22)39-16-25(34)20-8-10-26(37-5)27(15-20)38-6/h7-15,17H,16H2,1-6H3,(H,31,35)
• InChIKey: PNJZNDDBOVKPDH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46284269) is 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is COc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2-c2cc(C)cc(C)c2)cc1OC.

What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The InChIKey is PNJZNDDBOVKPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-17(2)31-28(35)21-7-9-23-24(14-21)32-30(33(29(23)36)22-12-18(3)11-19(4)13-22)39-16-25(34)20-8-10-26(37-5)27(15-20)38-6/h7-15,17H,16H2,1-6H3,(H,31,35).

What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46284269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).