methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate

C19H20F2O5S — CID 71707679

IUPACmethyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
SMILESCOC(=O)CC(c1oc(CSc2ccc(F)cc2F)cc(=O)c1O)C(C)C
InChIInChI=1S/C19H20F2O5S/c1-10(2)13(8-17(23)25-3)19-18(24)15(22)7-12(26-19)9-27-16-5-4-11(20)6-14(16)21/h4-7,10,13,24H,8-9H2,1-3H3
InChIKeyWGQBBGVUEIIGBY-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.22
Rot. Bonds7

About methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate

methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate (PubChem CID 71707679) has the molecular formula C19H20F2O5S and a molecular weight of 398.43 g/mol. Its IUPAC name is methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
PubChem CID71707679
Molecular FormulaC19H20F2O5S
Molecular Weight398.43 g/mol
Exact Mass398.10
IUPAC Namemethyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
SMILESCOC(=O)CC(c1oc(CSc2ccc(F)cc2F)cc(=O)c1O)C(C)C
InChIInChI=1S/C19H20F2O5S/c1-10(2)13(8-17(23)25-3)19-18(24)15(22)7-12(26-19)9-27-16-5-4-11(20)6-14(16)21/h4-7,10,13,24H,8-9H2,1-3H3
InChIKeyWGQBBGVUEIIGBY-UHFFFAOYSA-N
XLogP4.22
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
The IUPAC name of methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate (CID 71707679) is methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate.
What is the SMILES notation for methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
The canonical SMILES for methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate is COC(=O)CC(c1oc(CSc2ccc(F)cc2F)cc(=O)c1O)C(C)C.
What is the InChIKey of methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
The InChIKey is WGQBBGVUEIIGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O5S/c1-10(2)13(8-17(23)25-3)19-18(24)15(22)7-12(26-19)9-27-16-5-4-11(20)6-14(16)21/h4-7,10,13,24H,8-9H2,1-3H3.
What are the key properties of methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate?
methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate has a molecular weight of 398.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate is sourced from PubChem (CID 71707679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).