ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate

C24H22FN3O3S2 — CID 46102077

IUPACethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)NCc1cccs1)n2Cc1cccc(F)c1
InChIInChI=1S/C24H22FN3O3S2/c1-2-31-23(30)17-8-9-21-20(12-17)27-24(28(21)14-16-5-3-6-18(25)11-16)33-15-22(29)26-13-19-7-4-10-32-19/h3-12H,2,13-15H2,1H3,(H,26,29)
InChIKeyXMKOFHUHQALDSJ-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.87
Rot. Bonds9

About ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate

ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate (PubChem CID 46102077) has the molecular formula C24H22FN3O3S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
PubChem CID46102077
Molecular FormulaC24H22FN3O3S2
Molecular Weight483.59 g/mol
Exact Mass483.11
IUPAC Nameethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)NCc1cccs1)n2Cc1cccc(F)c1
InChIInChI=1S/C24H22FN3O3S2/c1-2-31-23(30)17-8-9-21-20(12-17)27-24(28(21)14-16-5-3-6-18(25)11-16)33-15-22(29)26-13-19-7-4-10-32-19/h3-12H,2,13-15H2,1H3,(H,26,29)
InChIKeyXMKOFHUHQALDSJ-UHFFFAOYSA-N
XLogP4.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate (CID 46102077) is ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NCc1cccs1)n2Cc1cccc(F)c1.
What is the InChIKey of ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
The InChIKey is XMKOFHUHQALDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S2/c1-2-31-23(30)17-8-9-21-20(12-17)27-24(28(21)14-16-5-3-6-18(25)11-16)33-15-22(29)26-13-19-7-4-10-32-19/h3-12H,2,13-15H2,1H3,(H,26,29).
What are the key properties of ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate?
ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-fluorophenyl)methyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 46102077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).