ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate

C21H25N3O4S — CID 8855383

IUPACethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN1CCC[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C21H25N3O4S/c1-4-28-21(25)19-16(15(11-22)20(23)29-19)12-24-9-5-6-17(24)14-8-7-13(26-2)10-18(14)27-3/h7-8,10,17H,4-6,9,12,23H2,1-3H3/t17-/m1/s1
InChIKeyFMCZEEDYGBMHEO-QGZVFWFLSA-N
MW415.52 g/mol
LogP3.73
Rot. Bonds7

About ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 8855383) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
PubChem CID8855383
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nameethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN1CCC[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C21H25N3O4S/c1-4-28-21(25)19-16(15(11-22)20(23)29-19)12-24-9-5-6-17(24)14-8-7-13(26-2)10-18(14)27-3/h7-8,10,17H,4-6,9,12,23H2,1-3H3/t17-/m1/s1
InChIKeyFMCZEEDYGBMHEO-QGZVFWFLSA-N
XLogP3.73
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 9446171
ethyl 4-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 46613529
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770528
ethyl 2-(N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]anilino)acetate
CID 41376222
ethyl (2S)-1-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-2-carboxylate
CID 129419871
5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897748
2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124721396
N-(3-cyanophenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835101
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 11934251
N-(3-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835103
ethyl 5-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56540961

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate (CID 8855383) is ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CN1CCC[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is FMCZEEDYGBMHEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-28-21(25)19-16(15(11-22)20(23)29-19)12-24-9-5-6-17(24)14-8-7-13(26-2)10-18(14)27-3/h7-8,10,17H,4-6,9,12,23H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 8855383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).