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

C27H21BrN6O4S2 — CID 23829846

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

3-[[2-[[5-[2-amino-4-(3-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 23829846) has the molecular formula C27H21BrN6O4S2 and a molecular weight of 637.54 g/mol. Its IUPAC name is 3-[[2-[[5-[2-amino-4-(3-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[5-[2-amino-4-(3-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 23829846
• Molecular Formula: C27H21BrN6O4S2
• Molecular Weight: 637.54 g/mol
• Exact Mass: 636.02
• IUPAC Name: 3-[[2-[[5-[2-amino-4-(3-bromophenyl)-3-cyano-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)Nc3cccc(C(=O)O)c3)s2)C2=C(C(=O)CCC2)C1c1cccc(Br)c1
• InChI: InChI=1S/C27H21BrN6O4S2/c28-16-6-1-4-14(10-16)22-18(12-29)24(30)34(19-8-3-9-20(35)23(19)22)26-32-33-27(40-26)39-13-21(36)31-17-7-2-5-15(11-17)25(37)38/h1-2,4-7,10-11,22H,3,8-9,13,30H2,(H,31,36)(H,37,38)
• InChIKey: POAANXKHIMIQJU-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 162.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[[5-[2-amino-4-(3-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 23829846) is 3-[[2-[[5-[2-amino-4-(3-bromophenyl)-3-cyano-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 3-[[2-[[5-[2-amino-4-(3-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?

The canonical SMILES for 3-[[2-[[5-[2-amino-4-(3-bromophenyl)-3-cyano-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)Nc3cccc(C(=O)O)c3)s2)C2=C(C(=O)CCC2)C1c1cccc(Br)c1.

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

The InChIKey is POAANXKHIMIQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN6O4S2/c28-16-6-1-4-14(10-16)22-18(12-29)24(30)34(19-8-3-9-20(35)23(19)22)26-32-33-27(40-26)39-13-21(36)31-17-7-2-5-15(11-17)25(37)38/h1-2,4-7,10-11,22H,3,8-9,13,30H2,(H,31,36)(H,37,38).

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

3-[[2-[[5-[2-amino-4-(3-bromophenyl)-3-cyano-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 637.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-[2-amino-4-(3-bromophenyl)-3-cyano-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 23829846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).