methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate

C12H14N2O3S — CID 47138781

IUPACmethyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCn1ccnc1SCc1ccoc1C(=O)OC
InChIInChI=1S/C12H14N2O3S/c1-3-14-6-5-13-12(14)18-8-9-4-7-17-10(9)11(15)16-2/h4-7H,3,8H2,1-2H3
InChIKeyPUCUIAFCTVKBRS-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.57
Rot. Bonds5

About methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 47138781) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID47138781
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namemethyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCn1ccnc1SCc1ccoc1C(=O)OC
InChIInChI=1S/C12H14N2O3S/c1-3-14-6-5-13-12(14)18-8-9-4-7-17-10(9)11(15)16-2/h4-7H,3,8H2,1-2H3
InChIKeyPUCUIAFCTVKBRS-UHFFFAOYSA-N
XLogP2.57
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 47138781) is methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate is CCn1ccnc1SCc1ccoc1C(=O)OC.
What is the InChIKey of methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is PUCUIAFCTVKBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-14-6-5-13-12(14)18-8-9-4-7-17-10(9)11(15)16-2/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-ethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 47138781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).