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

C23H20F3N3OS — CID 4217319

IUPAC2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c(C)s1
InChIInChI=1S/C23H20F3N3OS/c1-12-10-14(13(2)31-12)20-15(11-27)22(28)29(18-8-5-9-19(30)21(18)20)17-7-4-3-6-16(17)23(24,25)26/h3-4,6-7,10,20H,5,8-9,28H2,1-2H3
InChIKeyYZENAVOYTHYZJP-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.69
Rot. Bonds2

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

2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4217319) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4217319
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c(C)s1
InChIInChI=1S/C23H20F3N3OS/c1-12-10-14(13(2)31-12)20-15(11-27)22(28)29(18-8-5-9-19(30)21(18)20)17-7-4-3-6-16(17)23(24,25)26/h3-4,6-7,10,20H,5,8-9,28H2,1-2H3
InChIKeyYZENAVOYTHYZJP-UHFFFAOYSA-N
XLogP5.69
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4217319) is 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c(C)s1.
What is the InChIKey of 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is YZENAVOYTHYZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c1-12-10-14(13(2)31-12)20-15(11-27)22(28)29(18-8-5-9-19(30)21(18)20)17-7-4-3-6-16(17)23(24,25)26/h3-4,6-7,10,20H,5,8-9,28H2,1-2H3.
What are the key properties of 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 443.49 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,5-dimethylthiophen-3-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4217319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).