2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C27H23N5O4S — CID 4257144

About 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 4257144) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 4257144
• Molecular Formula: C27H23N5O4S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.15
• IUPAC Name: 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc([N+](=O)[O-])cc2)c(C)c1
• InChI: InChI=1S/C27H23N5O4S/c1-15-12-16(2)23(17(3)13-15)29-22(33)14-37-27-30-24-20-6-4-5-7-21(20)28-25(24)26(34)31(27)18-8-10-19(11-9-18)32(35)36/h4-13,28H,14H2,1-3H3,(H,29,33)
• InChIKey: JNBCUYKQEZMBLX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	5.43
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 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 4257144) is 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc([N+](=O)[O-])cc2)c(C)c1.

What is the InChIKey of 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is JNBCUYKQEZMBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-15-12-16(2)23(17(3)13-15)29-22(33)14-37-27-30-24-20-6-4-5-7-21(20)28-25(24)26(34)31(27)18-8-10-19(11-9-18)32(35)36/h4-13,28H,14H2,1-3H3,(H,29,33).

What are the key properties of 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 513.58 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 4257144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).