2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H19Cl2N5OS2 — CID 23829871

IUPAC2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)Sc1nnc(N2C(N)=C(C#N)C(c3ccc(Cl)c(Cl)c3)C3=C2CCCC3=O)s1
InChIInChI=1S/C21H19Cl2N5OS2/c1-10(2)30-21-27-26-20(31-21)28-15-4-3-5-16(29)18(15)17(12(9-24)19(28)25)11-6-7-13(22)14(23)8-11/h6-8,10,17H,3-5,25H2,1-2H3
InChIKeyKPJNZJAUSSZRGG-UHFFFAOYSA-N
MW492.46 g/mol
LogP5.65
Rot. Bonds4

About 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 23829871) has the molecular formula C21H19Cl2N5OS2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID23829871
Molecular FormulaC21H19Cl2N5OS2
Molecular Weight492.46 g/mol
Exact Mass491.04
IUPAC Name2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)Sc1nnc(N2C(N)=C(C#N)C(c3ccc(Cl)c(Cl)c3)C3=C2CCCC3=O)s1
InChIInChI=1S/C21H19Cl2N5OS2/c1-10(2)30-21-27-26-20(31-21)28-15-4-3-5-16(29)18(15)17(12(9-24)19(28)25)11-6-7-13(22)14(23)8-11/h6-8,10,17H,3-5,25H2,1-2H3
InChIKeyKPJNZJAUSSZRGG-UHFFFAOYSA-N
XLogP5.65
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25300869
2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4919841
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
(4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42584011
4-[[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]acetyl]amino]benzoic acid
CID 23829827
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-(1,3-thiazol-2-yl)acetamide
CID 23829753
2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23857996
2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42653970
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
(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42558849
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-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 23914034

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 23829871) is 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)Sc1nnc(N2C(N)=C(C#N)C(c3ccc(Cl)c(Cl)c3)C3=C2CCCC3=O)s1.
What is the InChIKey of 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KPJNZJAUSSZRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5OS2/c1-10(2)30-21-27-26-20(31-21)28-15-4-3-5-16(29)18(15)17(12(9-24)19(28)25)11-6-7-13(22)14(23)8-11/h6-8,10,17H,3-5,25H2,1-2H3.
What are the key properties of 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 492.46 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 23829871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).