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

C27H24N4O2S — CID 16816768

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

2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 16816768) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• PubChem CID: 16816768
• Molecular Formula: C27H24N4O2S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.16
• IUPAC Name: 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C
• InChI: InChI=1S/C27H24N4O2S/c1-16-10-8-14-22(18(16)3)31-26(33)25-24(19-11-5-7-13-21(19)29-25)30-27(31)34-15-23(32)28-20-12-6-4-9-17(20)2/h4-14,29H,15H2,1-3H3,(H,28,32)
• InChIKey: CSMXZOOAFCYJRY-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 16816768) is 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C.

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

The InChIKey is CSMXZOOAFCYJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-16-10-8-14-22(18(16)3)31-26(33)25-24(19-11-5-7-13-21(19)29-25)30-27(31)34-15-23(32)28-20-12-6-4-9-17(20)2/h4-14,29H,15H2,1-3H3,(H,28,32).

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

2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 468.58 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 16816768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).