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

C25H20N4O4S — CID 2156197

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

3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 2156197) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

• Compound Name: 3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
• PubChem CID: 2156197
• Molecular Formula: C25H20N4O4S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.12
• IUPAC Name: 3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
• SMILES: CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3c([nH]c4ccccc43)c2=O)cc1
• InChI: InChI=1S/C25H20N4O4S/c1-2-33-19-13-11-17(12-14-19)28-24(30)23-22(20-5-3-4-6-21(20)26-23)27-25(28)34-15-16-7-9-18(10-8-16)29(31)32/h3-14,26H,2,15H2,1H3
• InChIKey: BNNAZZSDDJWWGZ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 103.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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 3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one?

The IUPAC name of 3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one (CID 2156197) is 3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one.

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

The canonical SMILES for 3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3c([nH]c4ccccc43)c2=O)cc1.

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

The InChIKey is BNNAZZSDDJWWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-2-33-19-13-11-17(12-14-19)28-24(30)23-22(20-5-3-4-6-21(20)26-23)27-25(28)34-15-16-7-9-18(10-8-16)29(31)32/h3-14,26H,2,15H2,1H3.

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

3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 472.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 2156197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).