ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate

C14H16N2O4S — CID 672465

IUPACethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate
SMILESCCOC(=O)CSc1nc2ccccc2n1C(=O)OCC
InChIInChI=1S/C14H16N2O4S/c1-3-19-12(17)9-21-13-15-10-7-5-6-8-11(10)16(13)14(18)20-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyQFHWKOBKNPQMBR-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.70
Rot. Bonds5

About ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate (PubChem CID 672465) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate
PubChem CID672465
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate
SMILESCCOC(=O)CSc1nc2ccccc2n1C(=O)OCC
InChIInChI=1S/C14H16N2O4S/c1-3-19-12(17)9-21-13-15-10-7-5-6-8-11(10)16(13)14(18)20-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyQFHWKOBKNPQMBR-UHFFFAOYSA-N
XLogP2.70
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Mecarbinzid
CID 20055210
(2-Benzimidazolylthio)-acetic acid
CID 137805
5-Thia-2,7-diazatricyclo(6.4.0.0,2,6)dodeca-1(12),6,8,10-tetraen-3-one
CID 234934
ethyl 2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetate
CID 21564
3-(1-Phenyl-1H-benzoimidazol-2-ylsulfanyl)-propionic acid
CID 614520
(2-sec-Butylsulfanyl-benzoimidazol-1-yl)-acetic acid
CID 2772439
[2-(Ethylthio)-1H-benzimidazol-1-yl]acetic acid
CID 675052
(1-Ethyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 720898
2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
CID 796323
1-[2-(1-Methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidin-2-one
CID 5005471
Benzimidazole-1-carboxylic acid, 2-dimethylaminocarbonylmethylthio-, isobutyl ester
CID 591296
Methyl 2-(methylsulfanyl)-1H-benzimidazole-1-carboxylate
CID 595855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate (CID 672465) is ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate is CCOC(=O)CSc1nc2ccccc2n1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate?
The InChIKey is QFHWKOBKNPQMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-19-12(17)9-21-13-15-10-7-5-6-8-11(10)16(13)14(18)20-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate is sourced from PubChem (CID 672465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).