methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H16Cl2N2O7S — CID 35962636

IUPACmethyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)sc(C)c1C
InChIInChI=1S/C20H16Cl2N2O7S/c1-8-9(2)32-17(16(8)20(29)30-3)23-14(25)7-31-15(26)6-24-18(27)10-4-12(21)13(22)5-11(10)19(24)28/h4-5H,6-7H2,1-3H3,(H,23,25)
InChIKeyXRLVCKRIDGEGPW-UHFFFAOYSA-N
MW499.33 g/mol
LogP3.24
Rot. Bonds6

About methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 35962636) has the molecular formula C20H16Cl2N2O7S and a molecular weight of 499.33 g/mol. Its IUPAC name is methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID35962636
Molecular FormulaC20H16Cl2N2O7S
Molecular Weight499.33 g/mol
Exact Mass498.01
IUPAC Namemethyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)sc(C)c1C
InChIInChI=1S/C20H16Cl2N2O7S/c1-8-9(2)32-17(16(8)20(29)30-3)23-14(25)7-31-15(26)6-24-18(27)10-4-12(21)13(22)5-11(10)19(24)28/h4-5H,6-7H2,1-3H3,(H,23,25)
InChIKeyXRLVCKRIDGEGPW-UHFFFAOYSA-N
XLogP3.24
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31974666
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 40577182
[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776828
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
[2-(dimethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630702
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630705
dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3534523
methyl 2-[[2-[2-(4-fluorophenoxy)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7791397
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 35943385
methyl 2-[[2-[2-(3-fluorophenyl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8590050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 35962636) is methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XRLVCKRIDGEGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O7S/c1-8-9(2)32-17(16(8)20(29)30-3)23-14(25)7-31-15(26)6-24-18(27)10-4-12(21)13(22)5-11(10)19(24)28/h4-5H,6-7H2,1-3H3,(H,23,25).
What are the key properties of methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 499.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 35962636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).