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

C26H20Cl2N6O2S2 — CID 23997570

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

2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 23997570) has the molecular formula C26H20Cl2N6O2S2 and a molecular weight of 583.53 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 23997570
• Molecular Formula: C26H20Cl2N6O2S2
• Molecular Weight: 583.53 g/mol
• Exact Mass: 582.05
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccccc3)s2)C2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H20Cl2N6O2S2/c27-17-9-4-8-15(23(17)28)21-16(12-29)24(30)34(18-10-5-11-19(35)22(18)21)25-32-33-26(38-25)37-13-20(36)31-14-6-2-1-3-7-14/h1-4,6-9,21H,5,10-11,13,30H2,(H,31,36)
• InChIKey: CFRQWWBWDCRMRB-UHFFFAOYSA-N
• XLogP: 5.88
• 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	583.53
LogP ≤ 5	5.88
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-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 23997570) is 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccccc3)s2)C2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl.

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

The InChIKey is CFRQWWBWDCRMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N6O2S2/c27-17-9-4-8-15(23(17)28)21-16(12-29)24(30)34(18-10-5-11-19(35)22(18)21)25-32-33-26(38-25)37-13-20(36)31-14-6-2-1-3-7-14/h1-4,6-9,21H,5,10-11,13,30H2,(H,31,36).

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

2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 583.53 g/mol, XLogP of 5.88, 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-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 23997570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).