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

C23H18ClFN8O2S3 — CID 23742596

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

2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 23742596) has the molecular formula C23H18ClFN8O2S3 and a molecular weight of 589.10 g/mol. Its IUPAC name is 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 23742596
• Molecular Formula: C23H18ClFN8O2S3
• Molecular Weight: 589.10 g/mol
• Exact Mass: 588.04
• IUPAC Name: 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: Cc1nnc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4c(F)cccc4Cl)C4=C3CCCC4=O)s2)s1
• InChI: InChI=1S/C23H18ClFN8O2S3/c1-10-29-30-21(37-10)28-16(35)9-36-23-32-31-22(38-23)33-14-6-3-7-15(34)19(14)17(11(8-26)20(33)27)18-12(24)4-2-5-13(18)25/h2,4-5,17H,3,6-7,9,27H2,1H3,(H,28,30,35)
• InChIKey: AWXODNMXFYEDRS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 150.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.10
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 23742596) is 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4c(F)cccc4Cl)C4=C3CCCC4=O)s2)s1.

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

The InChIKey is AWXODNMXFYEDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN8O2S3/c1-10-29-30-21(37-10)28-16(35)9-36-23-32-31-22(38-23)33-14-6-3-7-15(34)19(14)17(11(8-26)20(33)27)18-12(24)4-2-5-13(18)25/h2,4-5,17H,3,6-7,9,27H2,1H3,(H,28,30,35).

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

2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 589.10 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 23742596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).