[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate

C15H11BrN2O5S — CID 18574077

IUPAC[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate
SMILESCn1ccnc1SCc1cc(=O)c(OC(=O)c2ccc(Br)o2)co1
InChIInChI=1S/C15H11BrN2O5S/c1-18-5-4-17-15(18)24-8-9-6-10(19)12(7-21-9)23-14(20)11-2-3-13(16)22-11/h2-7H,8H2,1H3
InChIKeyQSAURKIYWPHHBI-UHFFFAOYSA-N
MW411.23 g/mol
LogP3.24
Rot. Bonds5

About [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate

[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate (PubChem CID 18574077) has the molecular formula C15H11BrN2O5S and a molecular weight of 411.23 g/mol. Its IUPAC name is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate
PubChem CID18574077
Molecular FormulaC15H11BrN2O5S
Molecular Weight411.23 g/mol
Exact Mass409.96
IUPAC Name[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate
SMILESCn1ccnc1SCc1cc(=O)c(OC(=O)c2ccc(Br)o2)co1
InChIInChI=1S/C15H11BrN2O5S/c1-18-5-4-17-15(18)24-8-9-6-10(19)12(7-21-9)23-14(20)11-2-3-13(16)22-11/h2-7H,8H2,1H3
InChIKeyQSAURKIYWPHHBI-UHFFFAOYSA-N
XLogP3.24
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 53.24
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] 5-bromofuran-2-carboxylate?
The IUPAC name of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate (CID 18574077) is [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate is Cn1ccnc1SCc1cc(=O)c(OC(=O)c2ccc(Br)o2)co1.
What is the InChIKey of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate?
The InChIKey is QSAURKIYWPHHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O5S/c1-18-5-4-17-15(18)24-8-9-6-10(19)12(7-21-9)23-14(20)11-2-3-13(16)22-11/h2-7H,8H2,1H3.
What are the key properties of [6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate?
[6-[(1-methylimidazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 5-bromofuran-2-carboxylate has a molecular weight of 411.23 g/mol, XLogP of 3.24, 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] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 18574077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).