(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H21N3O6S — CID 41000929

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1
InChIInChI=1S/C21H21N3O6S/c1-3-29-21(27)18-14(13(9-22)19(23)31-18)11-30-20(26)12-8-17(25)24(10-12)15-6-4-5-7-16(15)28-2/h4-7,12H,3,8,10-11,23H2,1-2H3/t12-/m1/s1
InChIKeyDMXCOXPOXPCCJW-GFCCVEGCSA-N
MW443.48 g/mol
LogP2.48
Rot. Bonds7

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 41000929) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID41000929
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1
InChIInChI=1S/C21H21N3O6S/c1-3-29-21(27)18-14(13(9-22)19(23)31-18)11-30-20(26)12-8-17(25)24(10-12)15-6-4-5-7-16(15)28-2/h4-7,12H,3,8,10-11,23H2,1-2H3/t12-/m1/s1
InChIKeyDMXCOXPOXPCCJW-GFCCVEGCSA-N
XLogP2.48
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
(4-methylphenyl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543997
ethyl 2-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4876582
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6217654
(2-cyanophenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588799
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915
ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076061
ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 7763644
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 4835041

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 41000929) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DMXCOXPOXPCCJW-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-3-29-21(27)18-14(13(9-22)19(23)31-18)11-30-20(26)12-8-17(25)24(10-12)15-6-4-5-7-16(15)28-2/h4-7,12H,3,8,10-11,23H2,1-2H3/t12-/m1/s1.
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41000929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).