(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate

C22H21N3O6S — CID 42979572

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCc3c(C(=O)OCC)sc(N)c3C#N)cc2C1=O
InChIInChI=1S/C22H21N3O6S/c1-3-5-8-25-19(26)13-7-6-12(9-14(13)20(25)27)21(28)31-11-16-15(10-23)18(24)32-17(16)22(29)30-4-2/h6-7,9H,3-5,8,11,24H2,1-2H3
InChIKeyXGEHTTYBLJGKGJ-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.13
Rot. Bonds8

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42979572) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID42979572
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCc3c(C(=O)OCC)sc(N)c3C#N)cc2C1=O
InChIInChI=1S/C22H21N3O6S/c1-3-5-8-25-19(26)13-7-6-12(9-14(13)20(25)27)21(28)31-11-16-15(10-23)18(24)32-17(16)22(29)30-4-2/h6-7,9H,3-5,8,11,24H2,1-2H3
InChIKeyXGEHTTYBLJGKGJ-UHFFFAOYSA-N
XLogP3.13
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-4-cyano-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 7763644
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841768
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
ethyl 5-amino-4-cyano-3-[(3-methyl-4-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7759683
(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55482263
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 26177315
(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2617107
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
(4-cyanophenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2687440

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 42979572) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCc3c(C(=O)OCC)sc(N)c3C#N)cc2C1=O.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XGEHTTYBLJGKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-3-5-8-25-19(26)13-7-6-12(9-14(13)20(25)27)21(28)31-11-16-15(10-23)18(24)32-17(16)22(29)30-4-2/h6-7,9H,3-5,8,11,24H2,1-2H3.
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 3.13, 8 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 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42979572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).