butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C40H46N4O6S2 — CID 11216369

About butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 11216369) has the molecular formula C40H46N4O6S2 and a molecular weight of 742.96 g/mol. Its IUPAC name is butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

• Compound Name: butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
• PubChem CID: 11216369
• Molecular Formula: C40H46N4O6S2
• Molecular Weight: 742.96 g/mol
• Exact Mass: 742.29
• IUPAC Name: butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
• SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(CC)C(=O)c4ccccc4)cc3c2=O)cc1
• InChI: InChI=1S/C40H46N4O6S2/c1-6-9-22-50-40(47)42-52(48,49)39-33(25-32(51-39)23-27(4)5)29-18-16-28(17-19-29)26-44-36(13-7-2)41-35-21-20-31(24-34(35)38(44)46)43(8-3)37(45)30-14-11-10-12-15-30/h10-12,14-21,24-25,27H,6-9,13,22-23,26H2,1-5H3,(H,42,47)
• InChIKey: JXVITMYIYWIDCJ-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 127.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.96
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?

The IUPAC name of butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 11216369) is butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

What is the SMILES notation for butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?

The canonical SMILES for butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(CC)C(=O)c4ccccc4)cc3c2=O)cc1.

What is the InChIKey of butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?

The InChIKey is JXVITMYIYWIDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O6S2/c1-6-9-22-50-40(47)42-52(48,49)39-33(25-32(51-39)23-27(4)5)29-18-16-28(17-19-29)26-44-36(13-7-2)41-35-21-20-31(24-34(35)38(44)46)43(8-3)37(45)30-14-11-10-12-15-30/h10-12,14-21,24-25,27H,6-9,13,22-23,26H2,1-5H3,(H,42,47).

What are the key properties of butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?

butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 742.96 g/mol, XLogP of 8.21, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 11216369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).