[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate

C20H23NO5S2 — CID 7801031

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1C
InChIInChI=1S/C20H23NO5S2/c1-3-15-12-19(27-14(15)2)20(23)26-13-18(22)16-6-8-17(9-7-16)28(24,25)21-10-4-5-11-21/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyJJHVVOPHIPZCTQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.44
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate (PubChem CID 7801031) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate
PubChem CID7801031
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1C
InChIInChI=1S/C20H23NO5S2/c1-3-15-12-19(27-14(15)2)20(23)26-13-18(22)16-6-8-17(9-7-16)28(24,25)21-10-4-5-11-21/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyJJHVVOPHIPZCTQ-UHFFFAOYSA-N
XLogP3.44
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7604785
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554263
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 43037181
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23912244
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
CID 55313929

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate (CID 7801031) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate is CCc1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc1C.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
The InChIKey is JJHVVOPHIPZCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-3-15-12-19(27-14(15)2)20(23)26-13-18(22)16-6-8-17(9-7-16)28(24,25)21-10-4-5-11-21/h6-9,12H,3-5,10-11,13H2,1-2H3.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7801031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).