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

C25H19N5O5S — CID 16816644

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

2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 16816644) has the molecular formula C25H19N5O5S and a molecular weight of 501.52 g/mol. Its IUPAC name is 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 16816644
• Molecular Formula: C25H19N5O5S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.11
• IUPAC Name: 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: COc1ccccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2c([nH]c3ccccc32)c1=O
• InChI: InChI=1S/C25H19N5O5S/c1-35-20-9-5-4-8-19(20)29-24(32)23-22(17-6-2-3-7-18(17)27-23)28-25(29)36-14-21(31)26-15-10-12-16(13-11-15)30(33)34/h2-13,27H,14H2,1H3,(H,26,31)
• InChIKey: QEOKTRCASOAOJT-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 16816644) is 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2c([nH]c3ccccc32)c1=O.

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

The InChIKey is QEOKTRCASOAOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O5S/c1-35-20-9-5-4-8-19(20)29-24(32)23-22(17-6-2-3-7-18(17)27-23)28-25(29)36-14-21(31)26-15-10-12-16(13-11-15)30(33)34/h2-13,27H,14H2,1H3,(H,26,31).

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

2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 501.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 16816644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).