1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone

C21H12ClF2NOS — CID 23585262

IUPAC1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H12ClF2NOS/c22-14-6-4-13(5-7-14)19-15-2-1-9-25-21(15)27-20(19)18(26)11-12-3-8-16(23)17(24)10-12/h1-10H,11H2
InChIKeyAISXHWGRSAOXBS-UHFFFAOYSA-N
MW399.85 g/mol
LogP6.32
Rot. Bonds4

About 1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone

1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 23585262) has the molecular formula C21H12ClF2NOS and a molecular weight of 399.85 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone
PubChem CID23585262
Molecular FormulaC21H12ClF2NOS
Molecular Weight399.85 g/mol
Exact Mass399.03
IUPAC Name1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H12ClF2NOS/c22-14-6-4-13(5-7-14)19-15-2-1-9-25-21(15)27-20(19)18(26)11-12-3-8-16(23)17(24)10-12/h1-10H,11H2
InChIKeyAISXHWGRSAOXBS-UHFFFAOYSA-N
XLogP6.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.85
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone (CID 23585262) is 1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)c(F)c1)c1sc2ncccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone?
The InChIKey is AISXHWGRSAOXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2NOS/c22-14-6-4-13(5-7-14)19-15-2-1-9-25-21(15)27-20(19)18(26)11-12-3-8-16(23)17(24)10-12/h1-10H,11H2.
What are the key properties of 1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone?
1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 399.85 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 23585262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).