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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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).