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

C26H22N6O4S3 — CID 23969784

About 3-[[2-[[5-[2-amino-3-cyano-4-(3-methylthiophen-2-yl)-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-3-cyano-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 23969784) has the molecular formula C26H22N6O4S3 and a molecular weight of 578.70 g/mol. Its IUPAC name is 3-[[2-[[5-[2-amino-3-cyano-4-(3-methylthiophen-2-yl)-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-3-cyano-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 23969784
• Molecular Formula: C26H22N6O4S3
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.09
• IUPAC Name: 3-[[2-[[5-[2-amino-3-cyano-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: Cc1ccsc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)C2=C1C(=O)CCC2
• InChI: InChI=1S/C26H22N6O4S3/c1-13-8-9-37-22(13)20-16(11-27)23(28)32(17-6-3-7-18(33)21(17)20)25-30-31-26(39-25)38-12-19(34)29-15-5-2-4-14(10-15)24(35)36/h2,4-5,8-10,20H,3,6-7,12,28H2,1H3,(H,29,34)(H,35,36)
• InChIKey: FSEMRLNJAPPPQK-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 162.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[2-amino-3-cyano-4-(3-methylthiophen-2-yl)-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-3-cyano-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 23969784) is 3-[[2-[[5-[2-amino-3-cyano-4-(3-methylthiophen-2-yl)-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-3-cyano-4-(3-methylthiophen-2-yl)-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-3-cyano-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is Cc1ccsc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)C2=C1C(=O)CCC2.

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

The InChIKey is FSEMRLNJAPPPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S3/c1-13-8-9-37-22(13)20-16(11-27)23(28)32(17-6-3-7-18(33)21(17)20)25-30-31-26(39-25)38-12-19(34)29-15-5-2-4-14(10-15)24(35)36/h2,4-5,8-10,20H,3,6-7,12,28H2,1H3,(H,29,34)(H,35,36).

What are the key properties of 3-[[2-[[5-[2-amino-3-cyano-4-(3-methylthiophen-2-yl)-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-3-cyano-4-(3-methylthiophen-2-yl)-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 578.70 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-[2-amino-3-cyano-4-(3-methylthiophen-2-yl)-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 23969784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).