ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate

C20H21NO5S2 — CID 20895707

IUPACethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3c3cccs3)cc2c1C
InChIInChI=1S/C20H21NO5S2/c1-3-25-20(22)19-13(2)15-12-14(8-9-17(15)26-19)28(23,24)21-10-4-6-16(21)18-7-5-11-27-18/h5,7-9,11-12,16H,3-4,6,10H2,1-2H3
InChIKeyCFINFMXFGKWTIR-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.51
Rot. Bonds5

About ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate

ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate (PubChem CID 20895707) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
PubChem CID20895707
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Nameethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3c3cccs3)cc2c1C
InChIInChI=1S/C20H21NO5S2/c1-3-25-20(22)19-13(2)15-12-14(8-9-17(15)26-19)28(23,24)21-10-4-6-16(21)18-7-5-11-27-18/h5,7-9,11-12,16H,3-4,6,10H2,1-2H3
InChIKeyCFINFMXFGKWTIR-UHFFFAOYSA-N
XLogP4.51
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 51856474
ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 92877908
ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875485
ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 92502954
ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 120874822
ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875011
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
(5-chloro-3-methyl-1-benzofuran-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43018641
5-(2-ethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 4064905
ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate
CID 53072014
ethyl 3-methyl-5-[[(3R)-piperidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 120876450
ethyl 3-methyl-5-[[(3S)-pyrrolidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 124725014

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate (CID 20895707) is ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3c3cccs3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate?
The InChIKey is CFINFMXFGKWTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-3-25-20(22)19-13(2)15-12-14(8-9-17(15)26-19)28(23,24)21-10-4-6-16(21)18-7-5-11-27-18/h5,7-9,11-12,16H,3-4,6,10H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 20895707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).