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

C22H19F2N3OS — CID 1045952

IUPAC(4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc([C@H]2C(C#N)=C(N)N(c3c(F)cccc3F)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C22H19F2N3OS/c1-2-12-9-10-18(29-12)19-13(11-25)22(26)27(16-7-4-8-17(28)20(16)19)21-14(23)5-3-6-15(21)24/h3,5-6,9-10,19H,2,4,7-8,26H2,1H3/t19-/m1/s1
InChIKeyJRTAZGOFFRCWJU-LJQANCHMSA-N
MW411.48 g/mol
LogP4.89
Rot. Bonds3

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

(4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1045952) has the molecular formula C22H19F2N3OS and a molecular weight of 411.48 g/mol. Its IUPAC name is (4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1045952
Molecular FormulaC22H19F2N3OS
Molecular Weight411.48 g/mol
Exact Mass411.12
IUPAC Name(4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc([C@H]2C(C#N)=C(N)N(c3c(F)cccc3F)C3=C2C(=O)CCC3)s1
InChIInChI=1S/C22H19F2N3OS/c1-2-12-9-10-18(29-12)19-13(11-25)22(26)27(16-7-4-8-17(28)20(16)19)21-14(23)5-3-6-15(21)24/h3,5-6,9-10,19H,2,4,7-8,26H2,1H3/t19-/m1/s1
InChIKeyJRTAZGOFFRCWJU-LJQANCHMSA-N
XLogP4.89
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4125231
2-amino-1-(dimethylamino)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4279389
2-amino-1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4229896
2-amino-1-(2,6-difluorophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4257212
(4S)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1337413
(4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035865
2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4227008
(4S)-2-amino-1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7327966
2-amino-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4681821
2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432
2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5106351

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1045952) is (4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCc1ccc([C@H]2C(C#N)=C(N)N(c3c(F)cccc3F)C3=C2C(=O)CCC3)s1.
What is the InChIKey of (4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is JRTAZGOFFRCWJU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19F2N3OS/c1-2-12-9-10-18(29-12)19-13(11-25)22(26)27(16-7-4-8-17(28)20(16)19)21-14(23)5-3-6-15(21)24/h3,5-6,9-10,19H,2,4,7-8,26H2,1H3/t19-/m1/s1.
What are the key properties of (4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 411.48 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(2,6-difluorophenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1045952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).