2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H19F3N2OS2 — CID 23093833

IUPAC2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1c(SCc2ccncc2)sc2c1CCCC2
InChIInChI=1S/C22H19F3N2OS2/c23-22(24,25)15-5-7-16(8-6-15)27-20(28)19-17-3-1-2-4-18(17)30-21(19)29-13-14-9-11-26-12-10-14/h5-12H,1-4,13H2,(H,27,28)
InChIKeyRILZJMBRTRHELX-UHFFFAOYSA-N
MW448.54 g/mol
LogP6.59
Rot. Bonds5

About 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23093833) has the molecular formula C22H19F3N2OS2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID23093833
Molecular FormulaC22H19F3N2OS2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Name2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1c(SCc2ccncc2)sc2c1CCCC2
InChIInChI=1S/C22H19F3N2OS2/c23-22(24,25)15-5-7-16(8-6-15)27-20(28)19-17-3-1-2-4-18(17)30-21(19)29-13-14-9-11-26-12-10-14/h5-12H,1-4,13H2,(H,27,28)
InChIKeyRILZJMBRTRHELX-UHFFFAOYSA-N
XLogP6.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 23093833) is 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1c(SCc2ccncc2)sc2c1CCCC2.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RILZJMBRTRHELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2OS2/c23-22(24,25)15-5-7-16(8-6-15)27-20(28)19-17-3-1-2-4-18(17)30-21(19)29-13-14-9-11-26-12-10-14/h5-12H,1-4,13H2,(H,27,28).
What are the key properties of 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23093833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).