3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile

C22H18F3N5O2S — CID 67419410

IUPAC3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(OC)nc4)c(C#N)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18F3N5O2S/c1-3-21(31,22(23,24)25)18-12-30(29-28-18)11-13-4-6-15-16(8-13)33-17(9-26)20(15)14-5-7-19(32-2)27-10-14/h4-8,10,12,31H,3,11H2,1-2H3
InChIKeyAPHFGVUHEOTKAD-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.64
Rot. Bonds6

About 3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile

3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile (PubChem CID 67419410) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile
PubChem CID67419410
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(OC)nc4)c(C#N)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18F3N5O2S/c1-3-21(31,22(23,24)25)18-12-30(29-28-18)11-13-4-6-15-16(8-13)33-17(9-26)20(15)14-5-7-19(32-2)27-10-14/h4-8,10,12,31H,3,11H2,1-2H3
InChIKeyAPHFGVUHEOTKAD-UHFFFAOYSA-N
XLogP4.64
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile (CID 67419410) is 3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile is CCC(O)(c1cn(Cc2ccc3c(-c4ccc(OC)nc4)c(C#N)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile?
The InChIKey is APHFGVUHEOTKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-3-21(31,22(23,24)25)18-12-30(29-28-18)11-13-4-6-15-16(8-13)33-17(9-26)20(15)14-5-7-19(32-2)27-10-14/h4-8,10,12,31H,3,11H2,1-2H3.
What are the key properties of 3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile?
3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile has a molecular weight of 473.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 67419410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).