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

C27H20Cl2N6O4S2 — CID 23829827

About 4-[[2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 23829827) has the molecular formula C27H20Cl2N6O4S2 and a molecular weight of 627.54 g/mol. Its IUPAC name is 4-[[2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 23829827
• Molecular Formula: C27H20Cl2N6O4S2
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.04
• IUPAC Name: 4-[[2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-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(Cl)c(Cl)c1
• InChI: InChI=1S/C27H20Cl2N6O4S2/c28-17-9-6-14(10-18(17)29)22-16(11-30)24(31)35(19-2-1-3-20(36)23(19)22)26-33-34-27(41-26)40-12-21(37)32-15-7-4-13(5-8-15)25(38)39/h4-10,22H,1-3,12,31H2,(H,32,37)(H,38,39)
• InChIKey: FOFVHWCMPGTSLZ-UHFFFAOYSA-N
• XLogP: 5.58
• 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	627.54
LogP ≤ 5	5.58
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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 23829827) is 4-[[2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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(Cl)c(Cl)c1.

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

The InChIKey is FOFVHWCMPGTSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N6O4S2/c28-17-9-6-14(10-18(17)29)22-16(11-30)24(31)35(19-2-1-3-20(36)23(19)22)26-33-34-27(41-26)40-12-21(37)32-15-7-4-13(5-8-15)25(38)39/h4-10,22H,1-3,12,31H2,(H,32,37)(H,38,39).

What are the key properties of 4-[[2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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 627.54 g/mol, XLogP of 5.58, 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-(3,4-dichlorophenyl)-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 23829827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).