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

C26H19Cl3N6O2S2 — CID 23829812

About 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 23829812) has the molecular formula C26H19Cl3N6O2S2 and a molecular weight of 617.97 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
• PubChem CID: 23829812
• Molecular Formula: C26H19Cl3N6O2S2
• Molecular Weight: 617.97 g/mol
• Exact Mass: 616.01
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)C2=C(C(=O)CCC2)C1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H19Cl3N6O2S2/c27-13-4-1-5-14(10-13)32-20(37)12-38-26-34-33-25(39-26)35-18-8-3-9-19(36)23(18)21(15(11-30)24(35)31)22-16(28)6-2-7-17(22)29/h1-2,4-7,10,21H,3,8-9,12,31H2,(H,32,37)
• InChIKey: JMYBFDKZJSBRQQ-UHFFFAOYSA-N
• XLogP: 6.53
• 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	617.97
LogP ≤ 5	6.53
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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 23829812) is 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)C2=C(C(=O)CCC2)C1c1c(Cl)cccc1Cl.

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

The InChIKey is JMYBFDKZJSBRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N6O2S2/c27-13-4-1-5-14(10-13)32-20(37)12-38-26-34-33-25(39-26)35-18-8-3-9-19(36)23(18)21(15(11-30)24(35)31)22-16(28)6-2-7-17(22)29/h1-2,4-7,10,21H,3,8-9,12,31H2,(H,32,37).

What are the key properties of 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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 617.97 g/mol, XLogP of 6.53, 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-(2,6-dichlorophenyl)-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 23829812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).