2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

C30H28N6O4S2 — CID 23858090

About 2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 23858090) has the molecular formula C30H28N6O4S2 and a molecular weight of 600.73 g/mol. Its IUPAC name is 2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 23858090
• Molecular Formula: C30H28N6O4S2
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.16
• IUPAC Name: 2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: Cc1cccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4C(=O)O)s3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C30H28N6O4S2/c1-16-7-6-8-17(11-16)24-19(14-31)26(32)36(21-12-30(2,3)13-22(37)25(21)24)28-34-35-29(42-28)41-15-23(38)33-20-10-5-4-9-18(20)27(39)40/h4-11,24H,12-13,15,32H2,1-3H3,(H,33,38)(H,39,40)
• InChIKey: IQBLNKAJCGCSPU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 162.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	5.22
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-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 23858090) is 2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-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-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is Cc1cccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4C(=O)O)s3)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is IQBLNKAJCGCSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O4S2/c1-16-7-6-8-17(11-16)24-19(14-31)26(32)36(21-12-30(2,3)13-22(37)25(21)24)28-34-35-29(42-28)41-15-23(38)33-20-10-5-4-9-18(20)27(39)40/h4-11,24H,12-13,15,32H2,1-3H3,(H,33,38)(H,39,40).

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

2-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 600.73 g/mol, XLogP of 5.22, 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-7,7-dimethyl-4-(3-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 23858090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).