2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H17N5OS2 — CID 23969940

IUPAC2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccccc1C1C(C#N)=C(N)N(c2n[nH]c(=S)s2)C2=C1C(=O)CCC2
InChIInChI=1S/C19H17N5OS2/c1-10-5-2-3-6-11(10)15-12(9-20)17(21)24(18-22-23-19(26)27-18)13-7-4-8-14(25)16(13)15/h2-3,5-6,15H,4,7-8,21H2,1H3,(H,23,26)
InChIKeyDPRPXRJZQZCKLZ-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.81
Rot. Bonds2

About 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 23969940) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID23969940
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccccc1C1C(C#N)=C(N)N(c2n[nH]c(=S)s2)C2=C1C(=O)CCC2
InChIInChI=1S/C19H17N5OS2/c1-10-5-2-3-6-11(10)15-12(9-20)17(21)24(18-22-23-19(26)27-18)13-7-4-8-14(25)16(13)15/h2-3,5-6,15H,4,7-8,21H2,1H3,(H,23,26)
InChIKeyDPRPXRJZQZCKLZ-UHFFFAOYSA-N
XLogP3.81
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile 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

(4R)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25301031
(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25301032
2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4681821
2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 23829684
2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23885949
2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 23885875
2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 23858033
(4S)-2-amino-4-(2,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287337
2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25043579
5-[[2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-2-chlorobenzoic acid
CID 23941949
2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4170774
2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23997736

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 23969940) is 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccccc1C1C(C#N)=C(N)N(c2n[nH]c(=S)s2)C2=C1C(=O)CCC2.
What is the InChIKey of 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DPRPXRJZQZCKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-10-5-2-3-6-11(10)15-12(9-20)17(21)24(18-22-23-19(26)27-18)13-7-4-8-14(25)16(13)15/h2-3,5-6,15H,4,7-8,21H2,1H3,(H,23,26).
What are the key properties of 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 395.51 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 23969940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).