dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H20N2O9S — CID 3534523

IUPACdimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c(C(=O)OC)c1C
InChIInChI=1S/C22H20N2O9S/c1-11-16(21(29)31-2)18(34-17(11)22(30)32-3)23-14(25)10-33-15(26)8-9-24-19(27)12-6-4-5-7-13(12)20(24)28/h4-7H,8-10H2,1-3H3,(H,23,25)
InChIKeyXTFNWJKDULECPU-UHFFFAOYSA-N
MW488.47 g/mol
LogP1.80
Rot. Bonds8

About dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3534523) has the molecular formula C22H20N2O9S and a molecular weight of 488.47 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3534523
Molecular FormulaC22H20N2O9S
Molecular Weight488.47 g/mol
Exact Mass488.09
IUPAC Namedimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c(C(=O)OC)c1C
InChIInChI=1S/C22H20N2O9S/c1-11-16(21(29)31-2)18(34-17(11)22(30)32-3)23-14(25)10-33-15(26)8-9-24-19(27)12-6-4-5-7-13(12)20(24)28/h4-7H,8-10H2,1-3H3,(H,23,25)
InChIKeyXTFNWJKDULECPU-UHFFFAOYSA-N
XLogP1.80
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
CID 55304763
dimethyl 5-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3911654
ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3338728
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1308685
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1119547
dimethyl 3-methyl-5-[[2-(quinoline-2-carbonyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2680634
dimethyl 5-[[2-(2-cyclopentylacetyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2617231
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4830446
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
ethyl 5-(dimethylcarbamoyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 26196881
methyl 2-[[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 35962636

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3534523) is dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is XTFNWJKDULECPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O9S/c1-11-16(21(29)31-2)18(34-17(11)22(30)32-3)23-14(25)10-33-15(26)8-9-24-19(27)12-6-4-5-7-13(12)20(24)28/h4-7H,8-10H2,1-3H3,(H,23,25).
What are the key properties of dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 488.47 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3534523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).