ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate

C21H25N3O4S2 — CID 2999624

IUPACethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(C1CCN(S(=O)(=O)c3cccs3)CC1)n2CC
InChIInChI=1S/C21H25N3O4S2/c1-3-24-18-8-7-16(21(25)28-4-2)14-17(18)22-20(24)15-9-11-23(12-10-15)30(26,27)19-6-5-13-29-19/h5-8,13-15H,3-4,9-12H2,1-2H3
InChIKeyBENFIQSABZDVAW-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.86
Rot. Bonds6

About ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate

ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate (PubChem CID 2999624) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate
PubChem CID2999624
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Nameethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(C1CCN(S(=O)(=O)c3cccs3)CC1)n2CC
InChIInChI=1S/C21H25N3O4S2/c1-3-24-18-8-7-16(21(25)28-4-2)14-17(18)22-20(24)15-9-11-23(12-10-15)30(26,27)19-6-5-13-29-19/h5-8,13-15H,3-4,9-12H2,1-2H3
InChIKeyBENFIQSABZDVAW-UHFFFAOYSA-N
XLogP3.86
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate (CID 2999624) is ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(C1CCN(S(=O)(=O)c3cccs3)CC1)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate?
The InChIKey is BENFIQSABZDVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-3-24-18-8-7-16(21(25)28-4-2)14-17(18)22-20(24)15-9-11-23(12-10-15)30(26,27)19-6-5-13-29-19/h5-8,13-15H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate?
ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 2999624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).