4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide

C29H30N4O4S — CID 46351085

About 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide

4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide (PubChem CID 46351085) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
• PubChem CID: 46351085
• Molecular Formula: C29H30N4O4S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.20
• IUPAC Name: 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
• SMILES: CCCNC(=O)c1ccc(Cn2c(SCC(=O)NCc3cccc(OC)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H30N4O4S/c1-3-15-30-27(35)22-13-11-20(12-14-22)18-33-28(36)24-9-4-5-10-25(24)32-29(33)38-19-26(34)31-17-21-7-6-8-23(16-21)37-2/h4-14,16H,3,15,17-19H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: GBTAGIHLXCDMFA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?

The IUPAC name of 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide (CID 46351085) is 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide.

What is the SMILES notation for 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?

The canonical SMILES for 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide is CCCNC(=O)c1ccc(Cn2c(SCC(=O)NCc3cccc(OC)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?

The InChIKey is GBTAGIHLXCDMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-3-15-30-27(35)22-13-11-20(12-14-22)18-33-28(36)24-9-4-5-10-25(24)32-29(33)38-19-26(34)31-17-21-7-6-8-23(16-21)37-2/h4-14,16H,3,15,17-19H2,1-2H3,(H,30,35)(H,31,34).

What are the key properties of 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?

4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide has a molecular weight of 530.65 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 46351085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).