2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H20N6O2S2 — CID 23771589

IUPAC2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(C2C(C#N)=C(N)N(c3nnc(SCC(N)=O)s3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C21H20N6O2S2/c1-11-4-2-5-12(8-11)17-13(9-22)19(24)27(14-6-3-7-15(28)18(14)17)20-25-26-21(31-20)30-10-16(23)29/h2,4-5,8,17H,3,6-7,10,24H2,1H3,(H2,23,29)
InChIKeySTQUVIFKJYZJHO-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.73
Rot. Bonds5

About 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 23771589) has the molecular formula C21H20N6O2S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID23771589
Molecular FormulaC21H20N6O2S2
Molecular Weight452.57 g/mol
Exact Mass452.11
IUPAC Name2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(C2C(C#N)=C(N)N(c3nnc(SCC(N)=O)s3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C21H20N6O2S2/c1-11-4-2-5-12(8-11)17-13(9-22)19(24)27(14-6-3-7-15(28)18(14)17)20-25-26-21(31-20)30-10-16(23)29/h2,4-5,8,17H,3,6-7,10,24H2,1H3,(H2,23,29)
InChIKeySTQUVIFKJYZJHO-UHFFFAOYSA-N
XLogP2.73
TPSA138.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide 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-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 23913970
2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 23801000
2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 23997521
ethyl 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23829651
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
2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 23885911
2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 23913849
2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 23997587
2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23941826
2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23913916
2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23858100
ethyl 2-[[5-[2-amino-4-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23969728

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 23771589) is 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(C2C(C#N)=C(N)N(c3nnc(SCC(N)=O)s3)C3=C2C(=O)CCC3)c1.
What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is STQUVIFKJYZJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S2/c1-11-4-2-5-12(8-11)17-13(9-22)19(24)27(14-6-3-7-15(28)18(14)17)20-25-26-21(31-20)30-10-16(23)29/h2,4-5,8,17H,3,6-7,10,24H2,1H3,(H2,23,29).
What are the key properties of 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 452.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23771589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).