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

C20H20N2O5S — CID 18574039

IUPAC[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1
InChIInChI=1S/C20H20N2O5S/c1-13(2)26-15-6-4-14(5-7-15)19(24)27-18-11-25-16(10-17(18)23)12-28-20-21-8-9-22(20)3/h4-11,13H,12H2,1-3H3
InChIKeyUCUQFAQPACKBQT-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.67
Rot. Bonds7

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

[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate (PubChem CID 18574039) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate
PubChem CID18574039
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1
InChIInChI=1S/C20H20N2O5S/c1-13(2)26-15-6-4-14(5-7-15)19(24)27-18-11-25-16(10-17(18)23)12-28-20-21-8-9-22(20)3/h4-11,13H,12H2,1-3H3
InChIKeyUCUQFAQPACKBQT-UHFFFAOYSA-N
XLogP3.67
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.67
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-propan-2-yloxybenzoate?
The IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate (CID 18574039) is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1.
What is the InChIKey of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate?
The InChIKey is UCUQFAQPACKBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-13(2)26-15-6-4-14(5-7-15)19(24)27-18-11-25-16(10-17(18)23)12-28-20-21-8-9-22(20)3/h4-11,13H,12H2,1-3H3.
What are the key properties of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate?
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-propan-2-yloxybenzoate has a molecular weight of 400.46 g/mol, XLogP of 3.67, 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-propan-2-yloxybenzoate is sourced from PubChem (CID 18574039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).