ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate

C17H22N2O4S — CID 2732314

IUPACethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(=S)n(CCC(=O)OCC)c2ccccc21
InChIInChI=1S/C17H22N2O4S/c1-3-22-15(20)9-11-18-13-7-5-6-8-14(13)19(17(18)24)12-10-16(21)23-4-2/h5-8H,3-4,9-12H2,1-2H3
InChIKeySIRGBMILRSUBQX-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.08
Rot. Bonds8

About ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate

ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate (PubChem CID 2732314) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate
PubChem CID2732314
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(=S)n(CCC(=O)OCC)c2ccccc21
InChIInChI=1S/C17H22N2O4S/c1-3-22-15(20)9-11-18-13-7-5-6-8-14(13)19(17(18)24)12-10-16(21)23-4-2/h5-8H,3-4,9-12H2,1-2H3
InChIKeySIRGBMILRSUBQX-UHFFFAOYSA-N
XLogP3.08
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate (CID 2732314) is ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate is CCOC(=O)CCn1c(=S)n(CCC(=O)OCC)c2ccccc21.
What is the InChIKey of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate?
The InChIKey is SIRGBMILRSUBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-22-15(20)9-11-18-13-7-5-6-8-14(13)19(17(18)24)12-10-16(21)23-4-2/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate?
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate has a molecular weight of 350.44 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-sulfanylidenebenzimidazol-1-yl]propanoate is sourced from PubChem (CID 2732314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).