[2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C19H20N2O4S — CID 2115394

IUPAC[2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1
InChIInChI=1S/C19H20N2O4S/c1-13-5-2-6-14(11-13)20-17(22)12-25-19(24)15-7-3-9-21(15)18(23)16-8-4-10-26-16/h2,4-6,8,10-11,15H,3,7,9,12H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyIFDJCHCTIPQGDW-HNNXBMFYSA-N
MW372.45 g/mol
LogP2.84
Rot. Bonds5

About [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 2115394) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID2115394
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1
InChIInChI=1S/C19H20N2O4S/c1-13-5-2-6-14(11-13)20-17(22)12-25-19(24)15-7-3-9-21(15)18(23)16-8-4-10-26-16/h2,4-6,8,10-11,15H,3,7,9,12H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyIFDJCHCTIPQGDW-HNNXBMFYSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Cambridge id 7093803
CID 2925804
[2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7986271
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 16196455
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2340519
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2385732
[2-(2-Cyanoanilino)-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2409339
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 2478990
Thiophene-2-carboxylic acid [((2-fluoro-phenyl)-{phenyl-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-carbamoyl)-methyl]-amide
CID 3215876
[2-[4-(Dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 4789751
[1-(3-Acetylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 5057095
N-[4-(dimethylamino)benzyl]-N-(tetrahydrofuran-2-ylmethyl)thiophene-2-carboxamide
CID 16300578
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2099403

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 2115394) is [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is Cc1cccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is IFDJCHCTIPQGDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13-5-2-6-14(11-13)20-17(22)12-25-19(24)15-7-3-9-21(15)18(23)16-8-4-10-26-16/h2,4-6,8,10-11,15H,3,7,9,12H2,1H3,(H,20,22)/t15-/m0/s1.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2115394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).