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

C28H23ClN6O4S2 — CID 23941949

About 5-[[2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-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-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid (PubChem CID 23941949) has the molecular formula C28H23ClN6O4S2 and a molecular weight of 607.12 g/mol. Its IUPAC name is 5-[[2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-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-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid
• PubChem CID: 23941949
• Molecular Formula: C28H23ClN6O4S2
• Molecular Weight: 607.12 g/mol
• Exact Mass: 606.09
• IUPAC Name: 5-[[2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid
• SMILES: Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)s2)C2=C1C(=O)CCC2
• InChI: InChI=1S/C28H23ClN6O4S2/c1-14-5-2-3-6-16(14)23-18(12-30)25(31)35(20-7-4-8-21(36)24(20)23)27-33-34-28(41-27)40-13-22(37)32-15-9-10-19(29)17(11-15)26(38)39/h2-3,5-6,9-11,23H,4,7-8,13,31H2,1H3,(H,32,37)(H,38,39)
• InChIKey: MBBFVBRFDSZTET-UHFFFAOYSA-N
• XLogP: 5.23
• 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	607.12
LogP ≤ 5	5.23
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-methylphenyl)-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-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid (CID 23941949) is 5-[[2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid is Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)s2)C2=C1C(=O)CCC2.

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

The InChIKey is MBBFVBRFDSZTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O4S2/c1-14-5-2-3-6-16(14)23-18(12-30)25(31)35(20-7-4-8-21(36)24(20)23)27-33-34-28(41-27)40-13-22(37)32-15-9-10-19(29)17(11-15)26(38)39/h2-3,5-6,9-11,23H,4,7-8,13,31H2,1H3,(H,32,37)(H,38,39).

What are the key properties of 5-[[2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-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-methylphenyl)-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 607.12 g/mol, XLogP of 5.23, 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-methylphenyl)-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 23941949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).