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

C27H24ClN7O4S2 — CID 23941960

About 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-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-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 23941960) has the molecular formula C27H24ClN7O4S2 and a molecular weight of 610.12 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-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-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
• PubChem CID: 23941960
• Molecular Formula: C27H24ClN7O4S2
• Molecular Weight: 610.12 g/mol
• Exact Mass: 609.10
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
• SMILES: COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccnc4Cl)s3)C3=C2C(=O)CCC3)cc1OC
• InChI: InChI=1S/C27H24ClN7O4S2/c1-38-19-9-8-14(11-20(19)39-2)22-15(12-29)25(30)35(17-6-3-7-18(36)23(17)22)26-33-34-27(41-26)40-13-21(37)32-16-5-4-10-31-24(16)28/h4-5,8-11,22H,3,6-7,13,30H2,1-2H3,(H,32,37)
• InChIKey: PFJWJZXOJGXLPU-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 156.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.12
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-3-cyano-4-(3,4-dimethoxyphenyl)-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-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (CID 23941960) is 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-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-3-cyano-4-(3,4-dimethoxyphenyl)-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-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccnc4Cl)s3)C3=C2C(=O)CCC3)cc1OC.

What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-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 PFJWJZXOJGXLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O4S2/c1-38-19-9-8-14(11-20(19)39-2)22-15(12-29)25(30)35(17-6-3-7-18(36)23(17)22)26-33-34-27(41-26)40-13-21(37)32-16-5-4-10-31-24(16)28/h4-5,8-11,22H,3,6-7,13,30H2,1-2H3,(H,32,37).

What are the key properties of 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-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-3-cyano-4-(3,4-dimethoxyphenyl)-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 610.12 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-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 23941960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).