dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate

C16H16O4S — CID 102452859

IUPACdimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
SMILESCC#CCC(CC#Cc1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H16O4S/c1-4-5-10-16(14(17)19-2,15(18)20-3)11-6-8-13-9-7-12-21-13/h7,9,12H,10-11H2,1-3H3
InChIKeyOVGBEDWZVFUYQX-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.24
Rot. Bonds4

About dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate

dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate (PubChem CID 102452859) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
PubChem CID102452859
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Namedimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
SMILESCC#CCC(CC#Cc1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H16O4S/c1-4-5-10-16(14(17)19-2,15(18)20-3)11-6-8-13-9-7-12-21-13/h7,9,12H,10-11H2,1-3H3
InChIKeyOVGBEDWZVFUYQX-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate
CID 102224740
3-(1-Methoxy-3-thiophen-2-ylprop-2-ynyl)-3-methylpentane-2,4-dione
CID 101965392
dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate
CID 122376543
diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate
CID 138972042
Dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate
CID 102072636
Dimethyl 2-methyl-2-thiophen-2-ylpropanedioate
CID 54228734
Methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate
CID 134309956
Methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate
CID 134309974
Dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate
CID 134313569
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
CID 134313584
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
CID 134313607
Dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
CID 141473648

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate (CID 102452859) is dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate is CC#CCC(CC#Cc1cccs1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate?
The InChIKey is OVGBEDWZVFUYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-4-5-10-16(14(17)19-2,15(18)20-3)11-6-8-13-9-7-12-21-13/h7,9,12H,10-11H2,1-3H3.
What are the key properties of dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate?
dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate has a molecular weight of 304.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate is sourced from PubChem (CID 102452859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).