2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone

C18H14F3NOS — CID 11667432

IUPAC2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone
SMILESCc1nc2sc(C)c(C)c2c(-c2ccccc2)c1C(=O)C(F)(F)F
InChIInChI=1S/C18H14F3NOS/c1-9-11(3)24-17-13(9)15(12-7-5-4-6-8-12)14(10(2)22-17)16(23)18(19,20)21/h4-8H,1-3H3
InChIKeyASNQJENTBCZBCO-UHFFFAOYSA-N
MW349.38 g/mol
LogP5.63
Rot. Bonds2

About 2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone

2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone (PubChem CID 11667432) has the molecular formula C18H14F3NOS and a molecular weight of 349.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone
PubChem CID11667432
Molecular FormulaC18H14F3NOS
Molecular Weight349.38 g/mol
Exact Mass349.07
IUPAC Name2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone
SMILESCc1nc2sc(C)c(C)c2c(-c2ccccc2)c1C(=O)C(F)(F)F
InChIInChI=1S/C18H14F3NOS/c1-9-11(3)24-17-13(9)15(12-7-5-4-6-8-12)14(10(2)22-17)16(23)18(19,20)21/h4-8H,1-3H3
InChIKeyASNQJENTBCZBCO-UHFFFAOYSA-N
XLogP5.63
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.38
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone (CID 11667432) is 2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone is Cc1nc2sc(C)c(C)c2c(-c2ccccc2)c1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone?
The InChIKey is ASNQJENTBCZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NOS/c1-9-11(3)24-17-13(9)15(12-7-5-4-6-8-12)14(10(2)22-17)16(23)18(19,20)21/h4-8H,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone?
2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone has a molecular weight of 349.38 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 11667432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).