(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C19H19N3O5S2 — CID 2467381

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C19H19N3O5S2/c1-2-26-19(25)15-12(11(9-20)16(21)29-15)10-27-18(24)13-5-3-7-22(13)17(23)14-6-4-8-28-14/h4,6,8,13H,2-3,5,7,10,21H2,1H3/t13-/m0/s1
InChIKeyGBBDOECECIAXIN-ZDUSSCGKSA-N
MW433.51 g/mol
LogP2.79
Rot. Bonds6

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 2467381) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID2467381
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C19H19N3O5S2/c1-2-26-19(25)15-12(11(9-20)16(21)29-15)10-27-18(24)13-5-3-7-22(13)17(23)14-6-4-8-28-14/h4,6,8,13H,2-3,5,7,10,21H2,1H3/t13-/m0/s1
InChIKeyGBBDOECECIAXIN-ZDUSSCGKSA-N
XLogP2.79
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
ethyl 5-amino-4-cyano-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 9446171
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 30685689
ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate
CID 40602624
ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
CID 55929773
diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009712
ethyl 5-amino-4-cyano-3-[[2-(2-oxopyrrolidin-1-yl)benzoyl]oxymethyl]thiophene-2-carboxylate
CID 9132883
ethyl 3-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
CID 2467038
ethyl 5-amino-4-cyano-3-[(4-hydroxypiperidin-1-yl)methyl]thiophene-2-carboxylate
CID 31480940
ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511
[2-(4-ethylanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532487
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 2467381) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is GBBDOECECIAXIN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-2-26-19(25)15-12(11(9-20)16(21)29-15)10-27-18(24)13-5-3-7-22(13)17(23)14-6-4-8-28-14/h4,6,8,13H,2-3,5,7,10,21H2,1H3/t13-/m0/s1.
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 2.79, 6 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 (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2467381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).