dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate

C20H21NO7S — CID 7234910

IUPACdimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)COc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO7S/c1-25-19(23)16-14(17(20(24)26-2)29-18(16)21)9-28-15(22)10-27-13-7-6-11-4-3-5-12(11)8-13/h6-8H,3-5,9-10,21H2,1-2H3
InChIKeyCVOFHJICFSRECT-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.51
Rot. Bonds7

About dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 7234910) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID7234910
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Namedimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)COc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO7S/c1-25-19(23)16-14(17(20(24)26-2)29-18(16)21)9-28-15(22)10-27-13-7-6-11-4-3-5-12(11)8-13/h6-8H,3-5,9-10,21H2,1-2H3
InChIKeyCVOFHJICFSRECT-UHFFFAOYSA-N
XLogP2.51
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7846626
methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
methyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxybenzoate
CID 2677869
methyl 4-[[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxyacetyl]amino]benzoate
CID 7235156
2-(2,3-dihydro-1H-inden-5-yloxy)-N-methoxyacetamide
CID 51275231
dimethyl 5-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711603
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4673954
methyl 2-amino-5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 39079184
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578935
dimethyl 5-amino-3-[[4-(dimethylamino)benzoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7261237
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 8522614
1-(2,3-dihydro-1H-inden-5-yloxy)butan-2-one
CID 62038923

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 7234910) is dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)COc1ccc2c(c1)CCC2.
What is the InChIKey of dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is CVOFHJICFSRECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-25-19(23)16-14(17(20(24)26-2)29-18(16)21)9-28-15(22)10-27-13-7-6-11-4-3-5-12(11)8-13/h6-8H,3-5,9-10,21H2,1-2H3.
What are the key properties of dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 419.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7234910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).