7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane

C18H26BrF2NOS — CID 144628448

IUPAC7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane
SMILESCCCCCC(F)(F)CC.CCc1cc2c(=O)n(C)cc(Br)c2s1
InChIInChI=1S/C10H10BrNOS.C8H16F2/c1-3-6-4-7-9(14-6)8(11)5-12(2)10(7)13;1-3-5-6-7-8(9,10)4-2/h4-5H,3H2,1-2H3;3-7H2,1-2H3
InChIKeyGIUVEPDJFLTFRB-UHFFFAOYSA-N
MW422.38 g/mol
LogP6.54
Rot. Bonds6

About 7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane

7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane (PubChem CID 144628448) has the molecular formula C18H26BrF2NOS and a molecular weight of 422.38 g/mol. Its IUPAC name is 7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane.

Molecular Properties

Compound Name7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane
PubChem CID144628448
Molecular FormulaC18H26BrF2NOS
Molecular Weight422.38 g/mol
Exact Mass421.09
IUPAC Name7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane
SMILESCCCCCC(F)(F)CC.CCc1cc2c(=O)n(C)cc(Br)c2s1
InChIInChI=1S/C10H10BrNOS.C8H16F2/c1-3-6-4-7-9(14-6)8(11)5-12(2)10(7)13;1-3-5-6-7-8(9,10)4-2/h4-5H,3H2,1-2H3;3-7H2,1-2H3
InChIKeyGIUVEPDJFLTFRB-UHFFFAOYSA-N
XLogP6.54
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane?
The IUPAC name of 7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane (CID 144628448) is 7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane.
What is the SMILES notation for 7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane?
The canonical SMILES for 7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane is CCCCCC(F)(F)CC.CCc1cc2c(=O)n(C)cc(Br)c2s1.
What is the InChIKey of 7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane?
The InChIKey is GIUVEPDJFLTFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS.C8H16F2/c1-3-6-4-7-9(14-6)8(11)5-12(2)10(7)13;1-3-5-6-7-8(9,10)4-2/h4-5H,3H2,1-2H3;3-7H2,1-2H3.
What are the key properties of 7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane?
7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane has a molecular weight of 422.38 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-ethyl-5-methylthieno[3,2-c]pyridin-4-one;3,3-difluorooctane is sourced from PubChem (CID 144628448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).