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

C29H28N6O2S2 — CID 23997521

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

2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 23997521) has the molecular formula C29H28N6O2S2 and a molecular weight of 556.72 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 23997521
• Molecular Formula: C29H28N6O2S2
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.17
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(C)c(C)c4)s3)C3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C29H28N6O2S2/c1-16-7-10-19(11-8-16)25-21(14-30)27(31)35(22-5-4-6-23(36)26(22)25)28-33-34-29(39-28)38-15-24(37)32-20-12-9-17(2)18(3)13-20/h7-13,25H,4-6,15,31H2,1-3H3,(H,32,37)
• InChIKey: DBGLBSOWVUGLTR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 23997521) is 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(C)c(C)c4)s3)C3=C2C(=O)CCC3)cc1.

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

The InChIKey is DBGLBSOWVUGLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S2/c1-16-7-10-19(11-8-16)25-21(14-30)27(31)35(22-5-4-6-23(36)26(22)25)28-33-34-29(39-28)38-15-24(37)32-20-12-9-17(2)18(3)13-20/h7-13,25H,4-6,15,31H2,1-3H3,(H,32,37).

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

2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 556.72 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 23997521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).