[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

C23H28N2O6S2 — CID 43037181

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H28N2O6S2/c1-15-13-19(24-22(28)23(2,3)4)32-20(15)21(27)31-14-18(26)16-7-9-17(10-8-16)33(29,30)25-11-5-6-12-25/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,24,28)
InChIKeyUIYWLBNPVVOUCW-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.87
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 43037181) has the molecular formula C23H28N2O6S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID43037181
Molecular FormulaC23H28N2O6S2
Molecular Weight492.62 g/mol
Exact Mass492.14
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H28N2O6S2/c1-15-13-19(24-22(28)23(2,3)4)32-20(15)21(27)31-14-18(26)16-7-9-17(10-8-16)33(29,30)25-11-5-6-12-25/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,24,28)
InChIKeyUIYWLBNPVVOUCW-UHFFFAOYSA-N
XLogP3.87
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801031
ethyl 3-methyl-5-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 16862892
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 55597699
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
ethyl 5-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 26901059
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 30926889
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7604785
[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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (CID 43037181) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is UIYWLBNPVVOUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S2/c1-15-13-19(24-22(28)23(2,3)4)32-20(15)21(27)31-14-18(26)16-7-9-17(10-8-16)33(29,30)25-11-5-6-12-25/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,24,28).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 43037181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).