2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one

C25H20N4O3S — CID 4130555

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 4130555) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

• Compound Name: 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one
• PubChem CID: 4130555
• Molecular Formula: C25H20N4O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.13
• IUPAC Name: 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one
• SMILES: Cc1ccc(C)c(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C25H20N4O3S/c1-15-7-8-16(2)17(13-15)14-33-25-27-22-20-5-3-4-6-21(20)26-23(22)24(30)28(25)18-9-11-19(12-10-18)29(31)32/h3-13,26H,14H2,1-2H3
• InChIKey: FBPNPZPBNCVWMY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 93.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one?

The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one (CID 4130555) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one.

What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one?

The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc(C)c(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one?

The InChIKey is FBPNPZPBNCVWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-15-7-8-16(2)17(13-15)14-33-25-27-22-20-5-3-4-6-21(20)26-23(22)24(30)28(25)18-9-11-19(12-10-18)29(31)32/h3-13,26H,14H2,1-2H3.

What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one?

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 456.53 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-nitrophenyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 4130555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).