7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C20H14FNO3S — CID 50811412

IUPAC7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)c2scc(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C20H14FNO3S/c21-13-4-1-11(2-5-13)15-9-26-20-14(8-18(23)22-19(15)20)12-3-6-16-17(7-12)25-10-24-16/h1-7,9,14H,8,10H2,(H,22,23)
InChIKeyPAKDDSWVEZKLJU-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.76
Rot. Bonds2

About 7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 50811412) has the molecular formula C20H14FNO3S and a molecular weight of 367.40 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID50811412
Molecular FormulaC20H14FNO3S
Molecular Weight367.40 g/mol
Exact Mass367.07
IUPAC Name7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)c2scc(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C20H14FNO3S/c21-13-4-1-11(2-5-13)15-9-26-20-14(8-18(23)22-19(15)20)12-3-6-16-17(7-12)25-10-24-16/h1-7,9,14H,8,10H2,(H,22,23)
InChIKeyPAKDDSWVEZKLJU-UHFFFAOYSA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 50811412) is 7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is O=C1CC(c2ccc3c(c2)OCO3)c2scc(-c3ccc(F)cc3)c2N1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is PAKDDSWVEZKLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO3S/c21-13-4-1-11(2-5-13)15-9-26-20-14(8-18(23)22-19(15)20)12-3-6-16-17(7-12)25-10-24-16/h1-7,9,14H,8,10H2,(H,22,23).
What are the key properties of 7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 367.40 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 50811412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).