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

C27H22N6O4S2 — CID 23941826

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

2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 23941826) has the molecular formula C27H22N6O4S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 23941826
• Molecular Formula: C27H22N6O4S2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.11
• IUPAC Name: 2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-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)Nc3ccccc3C(=O)O)s2)C2=C(C(=O)CCC2)C1c1ccccc1
• InChI: InChI=1S/C27H22N6O4S2/c28-13-17-22(15-7-2-1-3-8-15)23-19(11-6-12-20(23)34)33(24(17)29)26-31-32-27(39-26)38-14-21(35)30-18-10-5-4-9-16(18)25(36)37/h1-5,7-10,22H,6,11-12,14,29H2,(H,30,35)(H,36,37)
• InChIKey: ZNDKLWDTKDGZOE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 162.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 23941826) is 2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-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)Nc3ccccc3C(=O)O)s2)C2=C(C(=O)CCC2)C1c1ccccc1.

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

The InChIKey is ZNDKLWDTKDGZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4S2/c28-13-17-22(15-7-2-1-3-8-15)23-19(11-6-12-20(23)34)33(24(17)29)26-31-32-27(39-26)38-14-21(35)30-18-10-5-4-9-16(18)25(36)37/h1-5,7-10,22H,6,11-12,14,29H2,(H,30,35)(H,36,37).

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

2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 558.65 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 23941826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).