ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate

C20H20FN3O3S — CID 3530787

IUPACethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1F)n2CC
InChIInChI=1S/C20H20FN3O3S/c1-3-24-17-10-9-13(19(26)27-4-2)11-16(17)23-20(24)28-12-18(25)22-15-8-6-5-7-14(15)21/h5-11H,3-4,12H2,1-2H3,(H,22,25)
InChIKeyGUUIERBRQWNHLB-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.10
Rot. Bonds7

About ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate

ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate (PubChem CID 3530787) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
PubChem CID3530787
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Nameethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1F)n2CC
InChIInChI=1S/C20H20FN3O3S/c1-3-24-17-10-9-13(19(26)27-4-2)11-16(17)23-20(24)28-12-18(25)22-15-8-6-5-7-14(15)21/h5-11H,3-4,12H2,1-2H3,(H,22,25)
InChIKeyGUUIERBRQWNHLB-UHFFFAOYSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.10
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-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate (CID 3530787) is ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1F)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
The InChIKey is GUUIERBRQWNHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-24-17-10-9-13(19(26)27-4-2)11-16(17)23-20(24)28-12-18(25)22-15-8-6-5-7-14(15)21/h5-11H,3-4,12H2,1-2H3,(H,22,25).
What are the key properties of ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.10, 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-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate is sourced from PubChem (CID 3530787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).