dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate

C12H12O4S — CID 781578

IUPACdimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C=C/c1cccs1)C(=O)OC
InChIInChI=1S/C12H12O4S/c1-15-11(13)10(12(14)16-2)7-3-5-9-6-4-8-17-9/h3-8H,1-2H3/b5-3+
InChIKeyKUOCOOIPQDJGFH-HWKANZROSA-N
MW252.29 g/mol
LogP2.03
Rot. Bonds4

About dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate

dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate (PubChem CID 781578) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate
PubChem CID781578
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Namedimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C=C/c1cccs1)C(=O)OC
InChIInChI=1S/C12H12O4S/c1-15-11(13)10(12(14)16-2)7-3-5-9-6-4-8-17-9/h3-8H,1-2H3/b5-3+
InChIKeyKUOCOOIPQDJGFH-HWKANZROSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diethyl 2-(2-thienylmethylene)propanedioate
CID 34880
Ethyl (2E)-2-cyano-3-(2-thienyl)-2-propenoate
CID 696310
Methyl 3-(2-thienyl)acrylate
CID 5709013
dimethyl 2-((2E)-2-methyl-3-(2-thienyl)prop-2-enylidene)propane-1,3-dioate
CID 5403792
methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate
CID 5319788
2,2-Dimethyl-5-(2-thienylmethylene)-1,3-dioxane-4,6-dione
CID 719084
(2E)-2-methyl-3-(thiophen-2-yl)prop-2-enoic acid
CID 5374138
4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
2,2-Dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
CID 2740391
methyl (2E,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate
CID 44327959
ethyl (Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoate
CID 10083437
Methyl 5-thiophen-2-ylpent-2-en-4-ynoate
CID 185054

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate (CID 781578) is dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate is COC(=O)C(=C/C=C/c1cccs1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate?
The InChIKey is KUOCOOIPQDJGFH-HWKANZROSA-N. The full InChI is InChI=1S/C12H12O4S/c1-15-11(13)10(12(14)16-2)7-3-5-9-6-4-8-17-9/h3-8H,1-2H3/b5-3+.
What are the key properties of dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate?
dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate has a molecular weight of 252.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate is sourced from PubChem (CID 781578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).