2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine

C20H16F3NS — CID 139563388

IUPAC2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine
SMILESC=C(CCC(=C)c1ncccc1C(F)(F)F)c1ccc2sccc2c1
InChIInChI=1S/C20H16F3NS/c1-13(15-7-8-18-16(12-15)9-11-25-18)5-6-14(2)19-17(20(21,22)23)4-3-10-24-19/h3-4,7-12H,1-2,5-6H2
InChIKeyKBWIYFSNELGIRZ-UHFFFAOYSA-N
MW359.42 g/mol
LogP6.82
Rot. Bonds5

About 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine

2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine (PubChem CID 139563388) has the molecular formula C20H16F3NS and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine
PubChem CID139563388
Molecular FormulaC20H16F3NS
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine
SMILESC=C(CCC(=C)c1ncccc1C(F)(F)F)c1ccc2sccc2c1
InChIInChI=1S/C20H16F3NS/c1-13(15-7-8-18-16(12-15)9-11-25-18)5-6-14(2)19-17(20(21,22)23)4-3-10-24-19/h3-4,7-12H,1-2,5-6H2
InChIKeyKBWIYFSNELGIRZ-UHFFFAOYSA-N
XLogP6.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.42
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[5-(3-fluoro-2-pyridinyl)hexa-1,5-dien-2-yl]-1H-indazole
CID 139563370
2-(1-chloroethenyl)-3-(trifluoromethyl)pyridine
CID 86191725
1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 90371163
2-[5-(3,4-dihydro-2H-thiochromen-7-yl)hexa-1,5-dien-2-yl]-3-methylpyridine
CID 139563257
2-[5-(2,3-dihydro-1H-inden-5-yl)hexa-1,5-dien-2-yl]-3-methylpyridine
CID 139563308
1-(1-benzothiophen-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363766
1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
CID 123802270
1-(1-benzothiophen-5-yl)pent-4-yn-1-one
CID 130921085
7-(5-thiophen-2-ylhexa-1,5-dien-2-yl)-3,4-dihydro-2H-thiochromene
CID 139563188
N-thiophen-2-ylsulfonyl-3-(trifluoromethyl)pyridine-2-carboxamide
CID 75521559
pyridin-3-yl-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 139764799
2-(1-benzothiophen-5-yl)-2-oxoacetamide
CID 144811555

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine (CID 139563388) is 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine is C=C(CCC(=C)c1ncccc1C(F)(F)F)c1ccc2sccc2c1.
What is the InChIKey of 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is KBWIYFSNELGIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NS/c1-13(15-7-8-18-16(12-15)9-11-25-18)5-6-14(2)19-17(20(21,22)23)4-3-10-24-19/h3-4,7-12H,1-2,5-6H2.
What are the key properties of 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine?
2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 359.42 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-5-yl)hexa-1,5-dien-2-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 139563388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).