ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate

C18H18N2O4S — CID 2997721

IUPACethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)c1ccco1)n2CC
InChIInChI=1S/C18H18N2O4S/c1-3-20-14-8-7-12(17(22)23-4-2)10-13(14)19-18(20)25-11-15(21)16-6-5-9-24-16/h5-10H,3-4,11H2,1-2H3
InChIKeyMKMKYIKYAGSXDJ-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.80
Rot. Bonds7

About ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate (PubChem CID 2997721) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
PubChem CID2997721
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nameethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)c1ccco1)n2CC
InChIInChI=1S/C18H18N2O4S/c1-3-20-14-8-7-12(17(22)23-4-2)10-13(14)19-18(20)25-11-15(21)16-6-5-9-24-16/h5-10H,3-4,11H2,1-2H3
InChIKeyMKMKYIKYAGSXDJ-UHFFFAOYSA-N
XLogP3.80
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate (CID 2997721) is ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)c1ccco1)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The InChIKey is MKMKYIKYAGSXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-20-14-8-7-12(17(22)23-4-2)10-13(14)19-18(20)25-11-15(21)16-6-5-9-24-16/h5-10H,3-4,11H2,1-2H3.
What are the key properties of ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 2997721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).