[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate

C19H19FO5S — CID 154863238

IUPAC[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate
SMILESCOC(=O)C(OC(=O)C(C)C1OCCc2sccc21)c1ccccc1F
InChIInChI=1S/C19H19FO5S/c1-11(16-13-8-10-26-15(13)7-9-24-16)18(21)25-17(19(22)23-2)12-5-3-4-6-14(12)20/h3-6,8,10-11,16-17H,7,9H2,1-2H3
InChIKeyJDQRJTJHCNKERR-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.59
Rot. Bonds5

About [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate

[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate (PubChem CID 154863238) has the molecular formula C19H19FO5S and a molecular weight of 378.42 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate
PubChem CID154863238
Molecular FormulaC19H19FO5S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate
SMILESCOC(=O)C(OC(=O)C(C)C1OCCc2sccc21)c1ccccc1F
InChIInChI=1S/C19H19FO5S/c1-11(16-13-8-10-26-15(13)7-9-24-16)18(21)25-17(19(22)23-2)12-5-3-4-6-14(12)20/h3-6,8,10-11,16-17H,7,9H2,1-2H3
InChIKeyJDQRJTJHCNKERR-UHFFFAOYSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate?
The IUPAC name of [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate (CID 154863238) is [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate.
What is the SMILES notation for [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate?
The canonical SMILES for [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate is COC(=O)C(OC(=O)C(C)C1OCCc2sccc21)c1ccccc1F.
What is the InChIKey of [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate?
The InChIKey is JDQRJTJHCNKERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO5S/c1-11(16-13-8-10-26-15(13)7-9-24-16)18(21)25-17(19(22)23-2)12-5-3-4-6-14(12)20/h3-6,8,10-11,16-17H,7,9H2,1-2H3.
What are the key properties of [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate?
[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate has a molecular weight of 378.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-2-methoxy-2-oxoethyl] 2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoate is sourced from PubChem (CID 154863238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).