N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C28H25N5O4S — CID 4120646

About N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 4120646) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• PubChem CID: 4120646
• Molecular Formula: C28H25N5O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.16
• IUPAC Name: N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• SMILES: CCCCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C28H25N5O4S/c1-2-3-6-18-9-11-19(12-10-18)29-24(34)17-38-28-31-25-22-7-4-5-8-23(22)30-26(25)27(35)32(28)20-13-15-21(16-14-20)33(36)37/h4-5,7-16,30H,2-3,6,17H2,1H3,(H,29,34)
• InChIKey: KXWZSOWGXHWLQG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 4120646) is N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The InChIKey is KXWZSOWGXHWLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-2-3-6-18-9-11-19(12-10-18)29-24(34)17-38-28-31-25-22-7-4-5-8-23(22)30-26(25)27(35)32(28)20-13-15-21(16-14-20)33(36)37/h4-5,7-16,30H,2-3,6,17H2,1H3,(H,29,34).

What are the key properties of N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 527.61 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4120646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).