[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

C22H26N2O7S2 — CID 55944434

IUPAC[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CCCN2S(C)(=O)=O)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H26N2O7S2/c1-4-30-22(27)19-18(15-9-6-5-7-10-15)14(2)32-20(19)23-17(25)13-31-21(26)16-11-8-12-24(16)33(3,28)29/h5-7,9-10,16H,4,8,11-13H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyULYTTWKEJLHSGJ-INIZCTEOSA-N
MW494.59 g/mol
LogP2.81
Rot. Bonds8

About [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55944434) has the molecular formula C22H26N2O7S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID55944434
Molecular FormulaC22H26N2O7S2
Molecular Weight494.59 g/mol
Exact Mass494.12
IUPAC Name[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CCCN2S(C)(=O)=O)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H26N2O7S2/c1-4-30-22(27)19-18(15-9-6-5-7-10-15)14(2)32-20(19)23-17(25)13-31-21(26)16-11-8-12-24(16)33(3,28)29/h5-7,9-10,16H,4,8,11-13H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyULYTTWKEJLHSGJ-INIZCTEOSA-N
XLogP2.81
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 41135002
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
ethyl 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 112826257
2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid
CID 46210702
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186
ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 27158130
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 55944434) is [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CCCN2S(C)(=O)=O)sc(C)c1-c1ccccc1.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is ULYTTWKEJLHSGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O7S2/c1-4-30-22(27)19-18(15-9-6-5-7-10-15)14(2)32-20(19)23-17(25)13-31-21(26)16-11-8-12-24(16)33(3,28)29/h5-7,9-10,16H,4,8,11-13H2,1-3H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55944434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).