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
SMILESCCN1C2=C(C=C(C=C2)C(=O)OCC)N=C1SCC(=O)NC(C)C
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
MW349.40 g/mol
LogP2.90
Rot. Bonds8

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 349.40 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 Weight349.40 g/mol
Exact Mass349.15
IUPAC Nameethyl 1-ethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCN1C2=C(C=C(C=C2)C(=O)OCC)N=C1SCC(=O)NC(C)C
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
XLogP2.90
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity447

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 CCN1C2=C(C=C(C=C2)C(=O)OCC)N=C1SCC(=O)NC(C)C.
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 349.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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).