N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide

C33H36N4O3S — CID 46370243

About N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide

N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (PubChem CID 46370243) has the molecular formula C33H36N4O3S and a molecular weight of 568.74 g/mol. Its IUPAC name is N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
• PubChem CID: 46370243
• Molecular Formula: C33H36N4O3S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.25
• IUPAC Name: N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
• SMILES: CCc1ccccc1NC(=O)C(CC)Sc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C33H36N4O3S/c1-3-23-11-5-9-15-27(23)35-31(39)29(4-2)41-33-36-28-16-10-8-14-26(28)32(40)37(33)21-22-17-19-24(20-18-22)30(38)34-25-12-6-7-13-25/h5,8-11,14-20,25,29H,3-4,6-7,12-13,21H2,1-2H3,(H,34,38)(H,35,39)
• InChIKey: RCMSPMHFGGKXCD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?

The IUPAC name of N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (CID 46370243) is N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.

What is the SMILES notation for N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?

The canonical SMILES for N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is CCc1ccccc1NC(=O)C(CC)Sc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1.

What is the InChIKey of N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?

The InChIKey is RCMSPMHFGGKXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3S/c1-3-23-11-5-9-15-27(23)35-31(39)29(4-2)41-33-36-28-16-10-8-14-26(28)32(40)37(33)21-22-17-19-24(20-18-22)30(38)34-25-12-6-7-13-25/h5,8-11,14-20,25,29H,3-4,6-7,12-13,21H2,1-2H3,(H,34,38)(H,35,39).

What are the key properties of N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?

N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 568.74 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 46370243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).