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

C20H16N2O4S — CID 71962743

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)C=Cc3ccccc3)co2)n1
InChIInChI=1S/C20H16N2O4S/c1-14-9-10-21-20(22-14)27-13-16-11-17(23)18(12-25-16)26-19(24)8-7-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyYZABIRKDTFXYCO-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.65
Rot. Bonds6

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

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate (PubChem CID 71962743) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate
PubChem CID71962743
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)C=Cc3ccccc3)co2)n1
InChIInChI=1S/C20H16N2O4S/c1-14-9-10-21-20(22-14)27-13-16-11-17(23)18(12-25-16)26-19(24)8-7-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyYZABIRKDTFXYCO-UHFFFAOYSA-N
XLogP3.65
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate (CID 71962743) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)C=Cc3ccccc3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate?
The InChIKey is YZABIRKDTFXYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-14-9-10-21-20(22-14)27-13-16-11-17(23)18(12-25-16)26-19(24)8-7-15-5-3-2-4-6-15/h2-12H,13H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate has a molecular weight of 380.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 71962743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).