3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

C29H29N3O5S — CID 46284325

About 3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284325) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
• PubChem CID: 46284325
• Molecular Formula: C29H29N3O5S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.18
• IUPAC Name: 3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
• SMILES: COc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H29N3O5S/c1-18(2)16-30-27(34)20-7-14-24-25(15-20)31-29(32(28(24)35)21-8-12-23(37-4)13-9-21)38-17-26(33)19-5-10-22(36-3)11-6-19/h5-15,18H,16-17H2,1-4H3,(H,30,34)
• InChIKey: YJCMTMSCYLQERF-UHFFFAOYSA-N
• XLogP: 4.76
• 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	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (CID 46284325) is 3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.

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

The canonical SMILES for 3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is COc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2-c2ccc(OC)cc2)cc1.

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

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

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

3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).