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

C30H28N6O5S2 — CID 23829811

IUPAC3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccc(C(=O)O)c4)s3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C30H28N6O5S2/c1-30(2)12-21-25(22(37)13-30)24(16-7-9-19(41-3)10-8-16)20(14-31)26(32)36(21)28-34-35-29(43-28)42-15-23(38)33-18-6-4-5-17(11-18)27(39)40/h4-11,24H,12-13,15,32H2,1-3H3,(H,33,38)(H,39,40)
InChIKeyAOGXEWHCDUAMDF-UHFFFAOYSA-N
MW616.73 g/mol
LogP4.92
Rot. Bonds8

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

3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 23829811) has the molecular formula C30H28N6O5S2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID23829811
Molecular FormulaC30H28N6O5S2
Molecular Weight616.73 g/mol
Exact Mass616.16
IUPAC Name3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccc(C(=O)O)c4)s3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C30H28N6O5S2/c1-30(2)12-21-25(22(37)13-30)24(16-7-9-19(41-3)10-8-16)20(14-31)26(32)36(21)28-34-35-29(43-28)42-15-23(38)33-18-6-4-5-17(11-18)27(39)40/h4-11,24H,12-13,15,32H2,1-3H3,(H,33,38)(H,39,40)
InChIKeyAOGXEWHCDUAMDF-UHFFFAOYSA-N
XLogP4.92
TPSA171.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23941848
2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 23969896
2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23857989
2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23829841
4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23800984
2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 23742701
2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 23942009
2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 23885850
2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 23969921
2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 23858167
2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 23742618
2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 23885916

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-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-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 23829811) is 3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-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 3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-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-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccc(C(=O)O)c4)s3)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is AOGXEWHCDUAMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5S2/c1-30(2)12-21-25(22(37)13-30)24(16-7-9-19(41-3)10-8-16)20(14-31)26(32)36(21)28-34-35-29(43-28)42-15-23(38)33-18-6-4-5-17(11-18)27(39)40/h4-11,24H,12-13,15,32H2,1-3H3,(H,33,38)(H,39,40).
What are the key properties of 3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-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 616.73 g/mol, XLogP of 4.92, 8 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-(4-methoxyphenyl)-7,7-dimethyl-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 23829811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).