2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C30H24N4O4S — CID 16816949

About 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 16816949) has the molecular formula C30H24N4O4S and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• PubChem CID: 16816949
• Molecular Formula: C30H24N4O4S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.15
• IUPAC Name: 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• SMILES: COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3c([nH]c4ccccc43)c2=O)cc1OC
• InChI: InChI=1S/C30H24N4O4S/c1-37-24-15-14-19(16-25(24)38-2)34-29(36)28-27(21-11-5-6-12-23(21)32-28)33-30(34)39-17-26(35)31-22-13-7-9-18-8-3-4-10-20(18)22/h3-16,32H,17H2,1-2H3,(H,31,35)
• InChIKey: FXPJGRZULJFRBD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 16816949) is 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is COc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3c([nH]c4ccccc43)c2=O)cc1OC.

What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The InChIKey is FXPJGRZULJFRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4S/c1-37-24-15-14-19(16-25(24)38-2)34-29(36)28-27(21-11-5-6-12-23(21)32-28)33-30(34)39-17-26(35)31-22-13-7-9-18-8-3-4-10-20(18)22/h3-16,32H,17H2,1-2H3,(H,31,35).

What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 536.61 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 16816949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).