dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate

C14H18O4S — CID 155933734

IUPACdimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate
SMILESC=CC(CCc1cccs1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O4S/c1-4-10(7-8-11-6-5-9-19-11)12(13(15)17-2)14(16)18-3/h4-6,9-10,12H,1,7-8H2,2-3H3
InChIKeyBPXHMJODFWPQFH-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.45
Rot. Bonds7

About dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate

dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate (PubChem CID 155933734) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate
PubChem CID155933734
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namedimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate
SMILESC=CC(CCc1cccs1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H18O4S/c1-4-10(7-8-11-6-5-9-19-11)12(13(15)17-2)14(16)18-3/h4-6,9-10,12H,1,7-8H2,2-3H3
InChIKeyBPXHMJODFWPQFH-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate
CID 146162095
methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate
CID 115188071
methyl (2S)-2-phenyl-5-thiophen-2-ylpentanoate
CID 134951408
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate
CID 134953589
methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
CID 663465
6-thiophen-2-ylhex-1-en-3-amine
CID 105161209
4-ethyl-4-methoxy-1-thiophen-2-ylhexan-3-ol
CID 116752710
methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
CID 158347877
N-(3-aminobutyl)-4-thiophen-2-ylbutanamide
CID 63253791
2-thiophen-2-ylethyl 2-amino-4-methoxybutanoate
CID 62479012

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate (CID 155933734) is dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate is C=CC(CCc1cccs1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate?
The InChIKey is BPXHMJODFWPQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-10(7-8-11-6-5-9-19-11)12(13(15)17-2)14(16)18-3/h4-6,9-10,12H,1,7-8H2,2-3H3.
What are the key properties of dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate?
dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate has a molecular weight of 282.36 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate is sourced from PubChem (CID 155933734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).