ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate

C18H21N3O4S — CID 4813972

IUPACethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCC1=O)n2CC
InChIInChI=1S/C18H21N3O4S/c1-3-20-14-8-7-12(17(24)25-4-2)10-13(14)19-18(20)26-11-16(23)21-9-5-6-15(21)22/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyHWNCLODCNOHIFQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.47
Rot. Bonds6

About ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate (PubChem CID 4813972) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate
PubChem CID4813972
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCC1=O)n2CC
InChIInChI=1S/C18H21N3O4S/c1-3-20-14-8-7-12(17(24)25-4-2)10-13(14)19-18(20)26-11-16(23)21-9-5-6-15(21)22/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyHWNCLODCNOHIFQ-UHFFFAOYSA-N
XLogP2.47
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
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CID 7845856
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CID 3306963
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CID 18201423
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845804
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 4663612
ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845731
ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
CID 139082940
ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate (CID 4813972) is ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCCC1=O)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate?
The InChIKey is HWNCLODCNOHIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-20-14-8-7-12(17(24)25-4-2)10-13(14)19-18(20)26-11-16(23)21-9-5-6-15(21)22/h7-8,10H,3-6,9,11H2,1-2H3.
What are the key properties of ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.47, 6 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-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 4813972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).