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

C19H14N2O5S — CID 16806006

IUPAC[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
SMILESCn1ccnc1SCc1cc(=O)c(OC(=O)c2cc3ccccc3o2)co1
InChIInChI=1S/C19H14N2O5S/c1-21-7-6-20-19(21)27-11-13-9-14(22)17(10-24-13)26-18(23)16-8-12-4-2-3-5-15(12)25-16/h2-10H,11H2,1H3
InChIKeyNMYYMFGBMPIBJE-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.63
Rot. Bonds5

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

[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate (PubChem CID 16806006) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
PubChem CID16806006
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
SMILESCn1ccnc1SCc1cc(=O)c(OC(=O)c2cc3ccccc3o2)co1
InChIInChI=1S/C19H14N2O5S/c1-21-7-6-20-19(21)27-11-13-9-14(22)17(10-24-13)26-18(23)16-8-12-4-2-3-5-15(12)25-16/h2-10H,11H2,1H3
InChIKeyNMYYMFGBMPIBJE-UHFFFAOYSA-N
XLogP3.63
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.63
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] 1-benzofuran-2-carboxylate?
The IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate (CID 16806006) is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate is Cn1ccnc1SCc1cc(=O)c(OC(=O)c2cc3ccccc3o2)co1.
What is the InChIKey of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate?
The InChIKey is NMYYMFGBMPIBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S/c1-21-7-6-20-19(21)27-11-13-9-14(22)17(10-24-13)26-18(23)16-8-12-4-2-3-5-15(12)25-16/h2-10H,11H2,1H3.
What are the key properties of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate?
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate has a molecular weight of 382.40 g/mol, XLogP of 3.63, 5 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 16806006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).