diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate

C19H23N3O8S — CID 10434057

IUPACdiethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate
SMILESCCOC(=O)C(=Cc1c(C(=O)OCC)sc(C(=O)OCC)c1CN=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C19H23N3O8S/c1-5-27-16(23)12(17(24)28-6-2)9-11-13(10-21-22-20)15(19(26)30-8-4)31-14(11)18(25)29-7-3/h9H,5-8,10H2,1-4H3
InChIKeyLPEMHMSDAIOZHE-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.42
Rot. Bonds11

About diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate

diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate (PubChem CID 10434057) has the molecular formula C19H23N3O8S and a molecular weight of 453.47 g/mol. Its IUPAC name is diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate
PubChem CID10434057
Molecular FormulaC19H23N3O8S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Namediethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate
SMILESCCOC(=O)C(=Cc1c(C(=O)OCC)sc(C(=O)OCC)c1CN=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C19H23N3O8S/c1-5-27-16(23)12(17(24)28-6-2)9-11-13(10-21-22-20)15(19(26)30-8-4)31-14(11)18(25)29-7-3/h9H,5-8,10H2,1-4H3
InChIKeyLPEMHMSDAIOZHE-UHFFFAOYSA-N
XLogP3.42
TPSA153.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate
CID 11724627
ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate
CID 141236450
ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate
CID 22120824
diethyl 4-diazo-3-(2-ethoxy-2-oxoethyl)thieno[2,3-b]pyrrole-2,5-dicarboxylate
CID 54379868
ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76839366
ethyl 5-(azidomethyl)-4-(diethoxyphosphorylmethyl)furan-3-carboxylate
CID 133065020
ethyl 6-(azidomethyl)pyridine-3-carboxylate
CID 118667100
diethyl 2,3-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
CID 12025309
ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate
CID 170076155
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate
CID 22167912
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate?
The IUPAC name of diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate (CID 10434057) is diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate?
The canonical SMILES for diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate is CCOC(=O)C(=Cc1c(C(=O)OCC)sc(C(=O)OCC)c1CN=[N+]=[N-])C(=O)OCC.
What is the InChIKey of diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate?
The InChIKey is LPEMHMSDAIOZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O8S/c1-5-27-16(23)12(17(24)28-6-2)9-11-13(10-21-22-20)15(19(26)30-8-4)31-14(11)18(25)29-7-3/h9H,5-8,10H2,1-4H3.
What are the key properties of diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate?
diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate has a molecular weight of 453.47 g/mol, XLogP of 3.42, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate is sourced from PubChem (CID 10434057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).