2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H16F3N3OS — CID 126478188

IUPAC2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)13-5-1-2-6-14(13)27-15-7-3-8-16(28)19(15)18(12(11-25)20(27)26)17-9-4-10-29-17/h1-2,4-6,9-10,18H,3,7-8,26H2
InChIKeyCPTWZLURRGOFCC-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.07
Rot. Bonds2

About 2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126478188) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126478188
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)13-5-1-2-6-14(13)27-15-7-3-8-16(28)19(15)18(12(11-25)20(27)26)17-9-4-10-29-17/h1-2,4-6,9-10,18H,3,7-8,26H2
InChIKeyCPTWZLURRGOFCC-UHFFFAOYSA-N
XLogP5.07
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126478188) is 2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)C1c1cccs1.
What is the InChIKey of 2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CPTWZLURRGOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c22-21(23,24)13-5-1-2-6-14(13)27-15-7-3-8-16(28)19(15)18(12(11-25)20(27)26)17-9-4-10-29-17/h1-2,4-6,9-10,18H,3,7-8,26H2.
What are the key properties of 2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 415.44 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126478188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).