ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate

C17H21N3O3S — CID 4651299

IUPACethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
SMILESC=CCNC(=O)CSc1nc2cc(C(=O)OCC)ccc2n1CC
InChIInChI=1S/C17H21N3O3S/c1-4-9-18-15(21)11-24-17-19-13-10-12(16(22)23-6-3)7-8-14(13)20(17)5-2/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,18,21)
InChIKeyHUYALMVKNLTTKF-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.63
Rot. Bonds8

About ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate (PubChem CID 4651299) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
PubChem CID4651299
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
SMILESC=CCNC(=O)CSc1nc2cc(C(=O)OCC)ccc2n1CC
InChIInChI=1S/C17H21N3O3S/c1-4-9-18-15(21)11-24-17-19-13-10-12(16(22)23-6-3)7-8-14(13)20(17)5-2/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,18,21)
InChIKeyHUYALMVKNLTTKF-UHFFFAOYSA-N
XLogP2.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate (CID 4651299) is ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate is C=CCNC(=O)CSc1nc2cc(C(=O)OCC)ccc2n1CC.
What is the InChIKey of ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
The InChIKey is HUYALMVKNLTTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-9-18-15(21)11-24-17-19-13-10-12(16(22)23-6-3)7-8-14(13)20(17)5-2/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,18,21).
What are the key properties of ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[2-oxo-2-(prop-2-enylamino)ethyl]sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 4651299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).