[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C20H18N2O7S — CID 31974666

IUPAC[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)sc(C)c1C
InChIInChI=1S/C20H18N2O7S/c1-9-10(2)30-16(15(9)20(27)28-4)21-14(23)8-29-19(26)11-5-6-12-13(7-11)18(25)22(3)17(12)24/h5-7H,8H2,1-4H3,(H,21,23)
InChIKeyGLPUWRBISLYCMX-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.17
Rot. Bonds5

About [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 31974666) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID31974666
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)sc(C)c1C
InChIInChI=1S/C20H18N2O7S/c1-9-10(2)30-16(15(9)20(27)28-4)21-14(23)8-29-19(26)11-5-6-12-13(7-11)18(25)22(3)17(12)24/h5-7H,8H2,1-4H3,(H,21,23)
InChIKeyGLPUWRBISLYCMX-UHFFFAOYSA-N
XLogP2.17
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676739
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
methyl 2-[[2-[4-(methoxymethyl)benzoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 30801108
methyl 2-[[2-[3-(dimethylamino)benzoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2518559
methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 35962636
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 18085341
methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 7814051
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
methyl 2-[[2-[2-(4-fluorophenoxy)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7791397
methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 35962700

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 31974666) is [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)sc(C)c1C.
What is the InChIKey of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GLPUWRBISLYCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-9-10(2)30-16(15(9)20(27)28-4)21-14(23)8-29-19(26)11-5-6-12-13(7-11)18(25)22(3)17(12)24/h5-7H,8H2,1-4H3,(H,21,23).
What are the key properties of [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 31974666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).