2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H16N4OS — CID 3241512

IUPAC2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2C#N)C2=C(C(=O)CCC2)C1c1ccsc1
InChIInChI=1S/C21H16N4OS/c22-10-13-4-1-2-5-16(13)25-17-6-3-7-18(26)20(17)19(14-8-9-27-12-14)15(11-23)21(25)24/h1-2,4-5,8-9,12,19H,3,6-7,24H2
InChIKeyBIGUCKFIBBSIFQ-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.92
Rot. Bonds2

About 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3241512) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3241512
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2C#N)C2=C(C(=O)CCC2)C1c1ccsc1
InChIInChI=1S/C21H16N4OS/c22-10-13-4-1-2-5-16(13)25-17-6-3-7-18(26)20(17)19(14-8-9-27-12-14)15(11-23)21(25)24/h1-2,4-5,8-9,12,19H,3,6-7,24H2
InChIKeyBIGUCKFIBBSIFQ-UHFFFAOYSA-N
XLogP3.92
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-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

2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4257212
(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041208
(4R)-2-amino-1-(2-cyanophenyl)-4-(1,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028471
(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
(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7123120
(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 6553247
2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4681821
2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126478188
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
(4S)-2-amino-1-(2-fluorophenyl)-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1008140
(4S)-2-amino-5-oxo-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1250867
pentakis(2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile);ethanol
CID 163332777

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3241512) is 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccccc2C#N)C2=C(C(=O)CCC2)C1c1ccsc1.
What is the InChIKey of 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is BIGUCKFIBBSIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c22-10-13-4-1-2-5-16(13)25-17-6-3-7-18(26)20(17)19(14-8-9-27-12-14)15(11-23)21(25)24/h1-2,4-5,8-9,12,19H,3,6-7,24H2.
What are the key properties of 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 372.45 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3241512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).