2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide

C29H29N3O5S — CID 46284293

About 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide

2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284293) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
• PubChem CID: 46284293
• Molecular Formula: C29H29N3O5S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.18
• IUPAC Name: 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
• SMILES: COCCNC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(SCC(=O)c3cc(C)ccc3C)nc2c1
• InChI: InChI=1S/C29H29N3O5S/c1-18-5-6-19(2)24(15-18)26(33)17-38-29-31-25-16-20(27(34)30-13-14-36-3)7-12-23(25)28(35)32(29)21-8-10-22(37-4)11-9-21/h5-12,15-16H,13-14,17H2,1-4H3,(H,30,34)
• InChIKey: SOLNPPWDCDQGHL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide?

The IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide (CID 46284293) is 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide.

What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide?

The canonical SMILES for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide is COCCNC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(SCC(=O)c3cc(C)ccc3C)nc2c1.

What is the InChIKey of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide?

The InChIKey is SOLNPPWDCDQGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-18-5-6-19(2)24(15-18)26(33)17-38-29-31-25-16-20(27(34)30-13-14-36-3)7-12-23(25)28(35)32(29)21-8-10-22(37-4)11-9-21/h5-12,15-16H,13-14,17H2,1-4H3,(H,30,34).

What are the key properties of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide?

2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).