[2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C19H20N2O5S — CID 2368779

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C19H20N2O5S/c1-25-14-8-6-13(7-9-14)20-17(22)12-26-19(24)15-4-2-10-21(15)18(23)16-5-3-11-27-16/h3,5-9,11,15H,2,4,10,12H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyJHIKGTDYHKQIKT-HNNXBMFYSA-N
MW388.45 g/mol
LogP2.54
Rot. Bonds6

About [2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 2368779) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID2368779
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C19H20N2O5S/c1-25-14-8-6-13(7-9-14)20-17(22)12-26-19(24)15-4-2-10-21(15)18(23)16-5-3-11-27-16/h3,5-9,11,15H,2,4,10,12H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyJHIKGTDYHKQIKT-HNNXBMFYSA-N
XLogP2.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 2368779) is [2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is JHIKGTDYHKQIKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-25-14-8-6-13(7-9-14)20-17(22)12-26-19(24)15-4-2-10-21(15)18(23)16-5-3-11-27-16/h3,5-9,11,15H,2,4,10,12H2,1H3,(H,20,22)/t15-/m0/s1.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2368779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).