[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate

C19H18N2O5S — CID 18574038

IUPAC[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1
InChIInChI=1S/C19H18N2O5S/c1-3-24-14-6-4-13(5-7-14)18(23)26-17-11-25-15(10-16(17)22)12-27-19-20-8-9-21(19)2/h4-11H,3,12H2,1-2H3
InChIKeyCPZHOPVPHDWRQH-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.28
Rot. Bonds7

About [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate

[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate (PubChem CID 18574038) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate
PubChem CID18574038
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1
InChIInChI=1S/C19H18N2O5S/c1-3-24-14-6-4-13(5-7-14)18(23)26-17-11-25-15(10-16(17)22)12-27-19-20-8-9-21(19)2/h4-11H,3,12H2,1-2H3
InChIKeyCPZHOPVPHDWRQH-UHFFFAOYSA-N
XLogP3.28
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate?
The IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate (CID 18574038) is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate.
What is the SMILES notation for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate?
The canonical SMILES for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1.
What is the InChIKey of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate?
The InChIKey is CPZHOPVPHDWRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-3-24-14-6-4-13(5-7-14)18(23)26-17-11-25-15(10-16(17)22)12-27-19-20-8-9-21(19)2/h4-11H,3,12H2,1-2H3.
What are the key properties of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate?
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate has a molecular weight of 386.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-ethoxybenzoate is sourced from PubChem (CID 18574038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).