3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol

C19H16F3NO2S — CID 130284321

IUPAC3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol
SMILESC=C(O)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)ccc12
InChIInChI=1S/C19H16F3NO2S/c1-11(24)7-14-10-26-17-8-15(4-5-16(14)17)25-9-13-3-6-18(19(20,21)22)23-12(13)2/h3-6,8,10,24H,1,7,9H2,2H3
InChIKeyVSEMNIOKICMHOF-UHFFFAOYSA-N
MW379.40 g/mol
LogP5.82
Rot. Bonds5

About 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol

3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol (PubChem CID 130284321) has the molecular formula C19H16F3NO2S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol
PubChem CID130284321
Molecular FormulaC19H16F3NO2S
Molecular Weight379.40 g/mol
Exact Mass379.09
IUPAC Name3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol
SMILESC=C(O)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)ccc12
InChIInChI=1S/C19H16F3NO2S/c1-11(24)7-14-10-26-17-8-15(4-5-16(14)17)25-9-13-3-6-18(19(20,21)22)23-12(13)2/h3-6,8,10,24H,1,7,9H2,2H3
InChIKeyVSEMNIOKICMHOF-UHFFFAOYSA-N
XLogP5.82
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol?
The IUPAC name of 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol (CID 130284321) is 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol.
What is the SMILES notation for 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol?
The canonical SMILES for 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol is C=C(O)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)ccc12.
What is the InChIKey of 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol?
The InChIKey is VSEMNIOKICMHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2S/c1-11(24)7-14-10-26-17-8-15(4-5-16(14)17)25-9-13-3-6-18(19(20,21)22)23-12(13)2/h3-6,8,10,24H,1,7,9H2,2H3.
What are the key properties of 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol?
3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol has a molecular weight of 379.40 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]prop-1-en-2-ol is sourced from PubChem (CID 130284321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).