ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate

C17H23N3O3S — CID 4035286

IUPACethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC(C)C)n2CC
InChIInChI=1S/C17H23N3O3S/c1-5-20-14-8-7-12(16(22)23-6-2)9-13(14)19-17(20)24-10-15(21)18-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H,18,21)
InChIKeyRVYHHQKOAHQYCG-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.85
Rot. Bonds7

About ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate (PubChem CID 4035286) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
PubChem CID4035286
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nameethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC(C)C)n2CC
InChIInChI=1S/C17H23N3O3S/c1-5-20-14-8-7-12(16(22)23-6-2)9-13(14)19-17(20)24-10-15(21)18-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H,18,21)
InChIKeyRVYHHQKOAHQYCG-UHFFFAOYSA-N
XLogP2.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate (CID 4035286) is ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC(C)C)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
The InChIKey is RVYHHQKOAHQYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-20-14-8-7-12(16(22)23-6-2)9-13(14)19-17(20)24-10-15(21)18-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H,18,21).
What are the key properties of ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.85, 7 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-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 4035286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).