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

C27H24N4O4S — CID 16816950

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

2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 16816950) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• PubChem CID: 16816950
• Molecular Formula: C27H24N4O4S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c([nH]c4ccccc43)c2=O)cc1OC
• InChI: InChI=1S/C27H24N4O4S/c1-16-8-4-6-10-19(16)28-23(32)15-36-27-30-24-18-9-5-7-11-20(18)29-25(24)26(33)31(27)17-12-13-21(34-2)22(14-17)35-3/h4-14,29H,15H2,1-3H3,(H,28,32)
• InChIKey: KMHMIGXCHHGMFA-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.92
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-(2-methylphenyl)acetamide?

The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 16816950) is 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)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-(2-methylphenyl)acetamide?

The InChIKey is KMHMIGXCHHGMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-16-8-4-6-10-19(16)28-23(32)15-36-27-30-24-18-9-5-7-11-20(18)29-25(24)26(33)31(27)17-12-13-21(34-2)22(14-17)35-3/h4-14,29H,15H2,1-3H3,(H,28,32).

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

2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 500.58 g/mol, XLogP of 4.92, 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 16816950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).