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-(3-chlorophenyl)acetamide

C27H23ClN6O2S2 — CID 23858033

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-(3-chlorophenyl)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-(3-chlorophenyl)acetamide (PubChem CID 23858033) has the molecular formula C27H23ClN6O2S2 and a molecular weight of 563.11 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-(3-chlorophenyl)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-(3-chlorophenyl)acetamide
• PubChem CID: 23858033
• Molecular Formula: C27H23ClN6O2S2
• Molecular Weight: 563.11 g/mol
• Exact Mass: 562.10
• 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-(3-chlorophenyl)acetamide
• SMILES: Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)C2=C1C(=O)CCC2
• InChI: InChI=1S/C27H23ClN6O2S2/c1-15-6-2-3-9-18(15)23-19(13-29)25(30)34(20-10-5-11-21(35)24(20)23)26-32-33-27(38-26)37-14-22(36)31-17-8-4-7-16(28)12-17/h2-4,6-9,12,23H,5,10-11,14,30H2,1H3,(H,31,36)
• InChIKey: JVABAAFXMMWLLA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.11
LogP ≤ 5	5.54
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-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)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-(3-chlorophenyl)acetamide (CID 23858033) 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-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)acetamide is Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3cccc(Cl)c3)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-(3-chlorophenyl)acetamide?

The InChIKey is JVABAAFXMMWLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2S2/c1-15-6-2-3-9-18(15)23-19(13-29)25(30)34(20-10-5-11-21(35)24(20)23)26-32-33-27(38-26)37-14-22(36)31-17-8-4-7-16(28)12-17/h2-4,6-9,12,23H,5,10-11,14,30H2,1H3,(H,31,36).

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-(3-chlorophenyl)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-(3-chlorophenyl)acetamide has a molecular weight of 563.11 g/mol, XLogP of 5.54, 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-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 23858033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).