diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate

C14H17NO6S — CID 126455488

IUPACdiethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cscc1C(=O)OC)C(=O)OCC
InChIInChI=1S/C14H17NO6S/c1-4-20-13(17)9(14(18)21-5-2)6-15-11-8-22-7-10(11)12(16)19-3/h6-8,15H,4-5H2,1-3H3
InChIKeyZNNPEPWNUVLDEM-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.96
Rot. Bonds7

About diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate

diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate (PubChem CID 126455488) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
PubChem CID126455488
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namediethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cscc1C(=O)OC)C(=O)OCC
InChIInChI=1S/C14H17NO6S/c1-4-20-13(17)9(14(18)21-5-2)6-15-11-8-22-7-10(11)12(16)19-3/h6-8,15H,4-5H2,1-3H3
InChIKeyZNNPEPWNUVLDEM-UHFFFAOYSA-N
XLogP1.96
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
CID 5338334
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate
CID 2322174
diethyl 2-[[(3-phenylmethoxypyrazin-2-yl)amino]methylidene]propanedioate
CID 15048492
diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
CID 10709539
diethyl 2-[[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]methylidene]propanedioate
CID 46371007

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate (CID 126455488) is diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cscc1C(=O)OC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate?
The InChIKey is ZNNPEPWNUVLDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-4-20-13(17)9(14(18)21-5-2)6-15-11-8-22-7-10(11)12(16)19-3/h6-8,15H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate?
diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate has a molecular weight of 327.36 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 126455488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).