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

C20H15F2N3OS — CID 4257212

IUPAC2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2c(F)cccc2F)C2=C(C(=O)CCC2)C1c1ccsc1
InChIInChI=1S/C20H15F2N3OS/c21-13-3-1-4-14(22)19(13)25-15-5-2-6-16(26)18(15)17(11-7-8-27-10-11)12(9-23)20(25)24/h1,3-4,7-8,10,17H,2,5-6,24H2
InChIKeyYCZRGMOOTNYRSU-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.33
Rot. Bonds2

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

2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4257212) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4257212
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC Name2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2c(F)cccc2F)C2=C(C(=O)CCC2)C1c1ccsc1
InChIInChI=1S/C20H15F2N3OS/c21-13-3-1-4-14(22)19(13)25-15-5-2-6-16(26)18(15)17(11-7-8-27-10-11)12(9-23)20(25)24/h1,3-4,7-8,10,17H,2,5-6,24H2
InChIKeyYCZRGMOOTNYRSU-UHFFFAOYSA-N
XLogP4.33
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-1-(2-cyanophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3241512
(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041208
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1045952
(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-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 714325
(4R)-2-amino-1-(4-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249117
(4S)-2-amino-1-(2-fluorophenyl)-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1008140
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645
(4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035865
(4S)-2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254145
2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4276801
(4S)-2-amino-1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7327966

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4257212) is 2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2c(F)cccc2F)C2=C(C(=O)CCC2)C1c1ccsc1.
What is the InChIKey of 2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is YCZRGMOOTNYRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c21-13-3-1-4-14(22)19(13)25-15-5-2-6-16(26)18(15)17(11-7-8-27-10-11)12(9-23)20(25)24/h1,3-4,7-8,10,17H,2,5-6,24H2.
What are the key properties of 2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 383.42 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4257212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).