N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide

C19H15ClN4O2S — CID 46395708

About N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide

N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide (PubChem CID 46395708) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
• PubChem CID: 46395708
• Molecular Formula: C19H15ClN4O2S
• Molecular Weight: 398.88 g/mol
• Exact Mass: 398.06
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1ncnc2c1[nH]c1ccccc12
• InChI: InChI=1S/C19H15ClN4O2S/c1-26-15-7-6-11(20)8-14(15)23-16(25)9-27-19-18-17(21-10-22-19)12-4-2-3-5-13(12)24-18/h2-8,10,24H,9H2,1H3,(H,23,25)
• InChIKey: LERHDZPSWJMNAC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.88
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide (CID 46395708) is N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSc1ncnc2c1[nH]c1ccccc12.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?

The InChIKey is LERHDZPSWJMNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c1-26-15-7-6-11(20)8-14(15)23-16(25)9-27-19-18-17(21-10-22-19)12-4-2-3-5-13(12)24-18/h2-8,10,24H,9H2,1H3,(H,23,25).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?

N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide has a molecular weight of 398.88 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide is sourced from PubChem (CID 46395708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).