[5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate

C16H15ClFNO2S — CID 56949373

IUPAC[5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
SMILESCC(=O)Oc1cc2c(s1)CCN(Cc1c(F)cccc1Cl)C2
InChIInChI=1S/C16H15ClFNO2S/c1-10(20)21-16-7-11-8-19(6-5-15(11)22-16)9-12-13(17)3-2-4-14(12)18/h2-4,7H,5-6,8-9H2,1H3
InChIKeyOCSVYKKLCBMVFF-UHFFFAOYSA-N
MW339.82 g/mol
LogP4.02
Rot. Bonds3

About [5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate

[5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate (PubChem CID 56949373) has the molecular formula C16H15ClFNO2S and a molecular weight of 339.82 g/mol. Its IUPAC name is [5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate.

Molecular Properties

Compound Name[5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
PubChem CID56949373
Molecular FormulaC16H15ClFNO2S
Molecular Weight339.82 g/mol
Exact Mass339.05
IUPAC Name[5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
SMILESCC(=O)Oc1cc2c(s1)CCN(Cc1c(F)cccc1Cl)C2
InChIInChI=1S/C16H15ClFNO2S/c1-10(20)21-16-7-11-8-19(6-5-15(11)22-16)9-12-13(17)3-2-4-14(12)18/h2-4,7H,5-6,8-9H2,1H3
InChIKeyOCSVYKKLCBMVFF-UHFFFAOYSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
The IUPAC name of [5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate (CID 56949373) is [5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate.
What is the SMILES notation for [5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
The canonical SMILES for [5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate is CC(=O)Oc1cc2c(s1)CCN(Cc1c(F)cccc1Cl)C2.
What is the InChIKey of [5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
The InChIKey is OCSVYKKLCBMVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2S/c1-10(20)21-16-7-11-8-19(6-5-15(11)22-16)9-12-13(17)3-2-4-14(12)18/h2-4,7H,5-6,8-9H2,1H3.
What are the key properties of [5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate?
[5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate has a molecular weight of 339.82 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate is sourced from PubChem (CID 56949373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).