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

C27H20ClFN6O4S2 — CID 23801003

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

5-[[2-[[5-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid (PubChem CID 23801003) has the molecular formula C27H20ClFN6O4S2 and a molecular weight of 611.08 g/mol. Its IUPAC name is 5-[[2-[[5-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[[5-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid
• PubChem CID: 23801003
• Molecular Formula: C27H20ClFN6O4S2
• Molecular Weight: 611.08 g/mol
• Exact Mass: 610.07
• IUPAC Name: 5-[[2-[[5-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)s2)C2=C(C(=O)CCC2)C1c1ccccc1F
• InChI: InChI=1S/C27H20ClFN6O4S2/c28-17-9-8-13(10-15(17)25(38)39)32-21(37)12-40-27-34-33-26(41-27)35-19-6-3-7-20(36)23(19)22(16(11-30)24(35)31)14-4-1-2-5-18(14)29/h1-2,4-5,8-10,22H,3,6-7,12,31H2,(H,32,37)(H,38,39)
• InChIKey: PEJQDOOTMFOYPF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 162.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.08
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[[5-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid (CID 23801003) is 5-[[2-[[5-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid.

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

The canonical SMILES for 5-[[2-[[5-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)s2)C2=C(C(=O)CCC2)C1c1ccccc1F.

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

The InChIKey is PEJQDOOTMFOYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O4S2/c28-17-9-8-13(10-15(17)25(38)39)32-21(37)12-40-27-34-33-26(41-27)35-19-6-3-7-20(36)23(19)22(16(11-30)24(35)31)14-4-1-2-5-18(14)29/h1-2,4-5,8-10,22H,3,6-7,12,31H2,(H,32,37)(H,38,39).

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

5-[[2-[[5-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid has a molecular weight of 611.08 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[5-[2-amino-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 23801003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).