2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C29H29N7O4S3 — CID 25043579

About 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 25043579) has the molecular formula C29H29N7O4S3 and a molecular weight of 635.80 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• PubChem CID: 25043579
• Molecular Formula: C29H29N7O4S3
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.14
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• SMILES: Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)s2)C2=C1C(=O)CCC2
• InChI: InChI=1S/C29H29N7O4S3/c1-17-5-2-3-6-20(17)25-21(15-30)27(31)36(22-7-4-8-23(37)26(22)25)28-34-35-29(42-28)41-16-24(38)33-14-13-18-9-11-19(12-10-18)43(32,39)40/h2-3,5-6,9-12,25H,4,7-8,13-14,16,31H2,1H3,(H,33,38)(H2,32,39,40)
• InChIKey: VSFPUNFEHIJWNR-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 185.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 25043579) is 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)s2)C2=C1C(=O)CCC2.

What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?

The InChIKey is VSFPUNFEHIJWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4S3/c1-17-5-2-3-6-20(17)25-21(15-30)27(31)36(22-7-4-8-23(37)26(22)25)28-34-35-29(42-28)41-16-24(38)33-14-13-18-9-11-19(12-10-18)43(32,39)40/h2-3,5-6,9-12,25H,4,7-8,13-14,16,31H2,1H3,(H,33,38)(H2,32,39,40).

What are the key properties of 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?

2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 635.80 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 25043579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).