4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

C29H30N4O5S — CID 46351129

About 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 46351129) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 46351129
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
• SMILES: COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC(C)C)cc2)cc1OC
• InChI: InChI=1S/C29H30N4O5S/c1-18(2)30-27(35)20-11-9-19(10-12-20)16-33-28(36)22-7-5-6-8-23(22)32-29(33)39-17-26(34)31-21-13-14-24(37-3)25(15-21)38-4/h5-15,18H,16-17H2,1-4H3,(H,30,35)(H,31,34)
• InChIKey: MZKOVMKHTRWRRD-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 46351129) is 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC(C)C)cc2)cc1OC.

What is the InChIKey of 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?

The InChIKey is MZKOVMKHTRWRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-18(2)30-27(35)20-11-9-19(10-12-20)16-33-28(36)22-7-5-6-8-23(22)32-29(33)39-17-26(34)31-21-13-14-24(37-3)25(15-21)38-4/h5-15,18H,16-17H2,1-4H3,(H,30,35)(H,31,34).

What are the key properties of 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?

4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 546.65 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46351129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).