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

C25H19Cl2N7O2S2 — CID 23800945

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

2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 23800945) has the molecular formula C25H19Cl2N7O2S2 and a molecular weight of 584.51 g/mol. Its IUPAC name is 2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
• PubChem CID: 23800945
• Molecular Formula: C25H19Cl2N7O2S2
• Molecular Weight: 584.51 g/mol
• Exact Mass: 583.04
• IUPAC Name: 2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccnc3Cl)s2)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H19Cl2N7O2S2/c26-14-8-6-13(7-9-14)20-15(11-28)23(29)34(17-4-1-5-18(35)21(17)20)24-32-33-25(38-24)37-12-19(36)31-16-3-2-10-30-22(16)27/h2-3,6-10,20H,1,4-5,12,29H2,(H,31,36)
• InChIKey: BJOFRWTVOKZYTJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 137.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (CID 23800945) is 2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccnc3Cl)s2)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1.

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

The InChIKey is BJOFRWTVOKZYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N7O2S2/c26-14-8-6-13(7-9-14)20-15(11-28)23(29)34(17-4-1-5-18(35)21(17)20)24-32-33-25(38-24)37-12-19(36)31-16-3-2-10-30-22(16)27/h2-3,6-10,20H,1,4-5,12,29H2,(H,31,36).

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

2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 584.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 23800945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).