2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C22H17ClN6O2S3 — CID 4107221

About 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 4107221) has the molecular formula C22H17ClN6O2S3 and a molecular weight of 529.07 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 4107221
• Molecular Formula: C22H17ClN6O2S3
• Molecular Weight: 529.07 g/mol
• Exact Mass: 528.03
• IUPAC Name: 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCSc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C22H17ClN6O2S3/c1-2-32-22-28-27-20(34-22)25-16(30)11-33-21-26-17-14-5-3-4-6-15(14)24-18(17)19(31)29(21)13-9-7-12(23)8-10-13/h3-10,24H,2,11H2,1H3,(H,25,27,30)
• InChIKey: HXSUQBRJIXAFNW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.07
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 4107221) is 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(Cl)cc2)s1.

What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is HXSUQBRJIXAFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O2S3/c1-2-32-22-28-27-20(34-22)25-16(30)11-33-21-26-17-14-5-3-4-6-15(14)24-18(17)19(31)29(21)13-9-7-12(23)8-10-13/h3-10,24H,2,11H2,1H3,(H,25,27,30).

What are the key properties of 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 529.07 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 4107221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).