[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate

C19H16N2O5S — CID 7217876

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2coc(CSc3nccc(C)n3)cc2=O)c1
InChIInChI=1S/C19H16N2O5S/c1-12-6-7-20-19(21-12)27-11-15-9-16(22)17(10-25-15)26-18(23)13-4-3-5-14(8-13)24-2/h3-10H,11H2,1-2H3
InChIKeyJKPQNHYPZSOIBD-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.26
Rot. Bonds6

About [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate (PubChem CID 7217876) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate
PubChem CID7217876
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2coc(CSc3nccc(C)n3)cc2=O)c1
InChIInChI=1S/C19H16N2O5S/c1-12-6-7-20-19(21-12)27-11-15-9-16(22)17(10-25-15)26-18(23)13-4-3-5-14(8-13)24-2/h3-10H,11H2,1-2H3
InChIKeyJKPQNHYPZSOIBD-UHFFFAOYSA-N
XLogP3.26
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate (CID 7217876) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2coc(CSc3nccc(C)n3)cc2=O)c1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate?
The InChIKey is JKPQNHYPZSOIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-12-6-7-20-19(21-12)27-11-15-9-16(22)17(10-25-15)26-18(23)13-4-3-5-14(8-13)24-2/h3-10H,11H2,1-2H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate has a molecular weight of 384.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-methoxybenzoate is sourced from PubChem (CID 7217876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).