diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate

C15H19N3O4S — CID 11724627

IUPACdiethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(C)sc(C)c1CN=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C15H19N3O4S/c1-5-21-14(19)12(15(20)22-6-2)7-11-9(3)23-10(4)13(11)8-17-18-16/h7H,5-6,8H2,1-4H3
InChIKeyMDVUHZDUKLRDIJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.68
Rot. Bonds7

About diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate

diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate (PubChem CID 11724627) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate
PubChem CID11724627
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namediethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(C)sc(C)c1CN=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C15H19N3O4S/c1-5-21-14(19)12(15(20)22-6-2)7-11-9(3)23-10(4)13(11)8-17-18-16/h7H,5-6,8H2,1-4H3
InChIKeyMDVUHZDUKLRDIJ-UHFFFAOYSA-N
XLogP3.68
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 3-(azidomethyl)-4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)thiophene-2,5-dicarboxylate
CID 10434057
ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate
CID 22120824
ethyl 2-[2-(azidomethyl)-3-fluorophenyl]-3-oxoprop-2-enoate
CID 141236450
ethyl 4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76839366
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
ethyl (2Z)-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanoate
CID 22167912
ethyl (Z)-2-azido-3-(5-formylthiophen-2-yl)prop-2-enoate
CID 13012858
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
[(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid
CID 126683785
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate (CID 11724627) is diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1c(C)sc(C)c1CN=[N+]=[N-])C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate?
The InChIKey is MDVUHZDUKLRDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-5-21-14(19)12(15(20)22-6-2)7-11-9(3)23-10(4)13(11)8-17-18-16/h7H,5-6,8H2,1-4H3.
What are the key properties of diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate?
diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate has a molecular weight of 337.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(azidomethyl)-2,5-dimethylthiophen-3-yl]methylidene]propanedioate is sourced from PubChem (CID 11724627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).