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

C21H22N2O5S — CID 18574040

IUPAC[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1
InChIInChI=1S/C21H22N2O5S/c1-3-4-11-26-16-7-5-15(6-8-16)20(25)28-19-13-27-17(12-18(19)24)14-29-21-22-9-10-23(21)2/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyQQNWWLSQKDQWAM-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.06
Rot. Bonds9

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

[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate (PubChem CID 18574040) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate.

Molecular Properties

Compound Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate
PubChem CID18574040
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1
InChIInChI=1S/C21H22N2O5S/c1-3-4-11-26-16-7-5-15(6-8-16)20(25)28-19-13-27-17(12-18(19)24)14-29-21-22-9-10-23(21)2/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyQQNWWLSQKDQWAM-UHFFFAOYSA-N
XLogP4.06
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate?
The IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate (CID 18574040) is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate.
What is the SMILES notation for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate?
The canonical SMILES for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1.
What is the InChIKey of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate?
The InChIKey is QQNWWLSQKDQWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-4-11-26-16-7-5-15(6-8-16)20(25)28-19-13-27-17(12-18(19)24)14-29-21-22-9-10-23(21)2/h5-10,12-13H,3-4,11,14H2,1-2H3.
What are the key properties of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate?
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate has a molecular weight of 414.48 g/mol, XLogP of 4.06, 9 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-butoxybenzoate is sourced from PubChem (CID 18574040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).