4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

C27H21FN6O4S2 — CID 23997554

About 4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 23997554) has the molecular formula C27H21FN6O4S2 and a molecular weight of 576.64 g/mol. Its IUPAC name is 4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 23997554
• Molecular Formula: C27H21FN6O4S2
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.10
• IUPAC Name: 4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)C2=C(C(=O)CCC2)C1c1ccc(F)cc1
• InChI: InChI=1S/C27H21FN6O4S2/c28-16-8-4-14(5-9-16)22-18(12-29)24(30)34(19-2-1-3-20(35)23(19)22)26-32-33-27(40-26)39-13-21(36)31-17-10-6-15(7-11-17)25(37)38/h4-11,22H,1-3,13,30H2,(H,31,36)(H,37,38)
• InChIKey: UEKBVHBZQHZPEH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 162.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 23997554) is 4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)s2)C2=C(C(=O)CCC2)C1c1ccc(F)cc1.

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

The InChIKey is UEKBVHBZQHZPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O4S2/c28-16-8-4-14(5-9-16)22-18(12-29)24(30)34(19-2-1-3-20(35)23(19)22)26-32-33-27(40-26)39-13-21(36)31-17-10-6-15(7-11-17)25(37)38/h4-11,22H,1-3,13,30H2,(H,31,36)(H,37,38).

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

4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 576.64 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 23997554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).