methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate

C12H14O3S — CID 146162095

IUPACmethyl 2-acetyl-3-thiophen-2-ylpent-4-enoate
SMILESC=CC(c1cccs1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C12H14O3S/c1-4-9(10-6-5-7-16-10)11(8(2)13)12(14)15-3/h4-7,9,11H,1H2,2-3H3
InChIKeyABOOKGWZTUKJRQ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.40
Rot. Bonds5

About methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate

methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate (PubChem CID 146162095) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-thiophen-2-ylpent-4-enoate
PubChem CID146162095
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 2-acetyl-3-thiophen-2-ylpent-4-enoate
SMILESC=CC(c1cccs1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C12H14O3S/c1-4-9(10-6-5-7-16-10)11(8(2)13)12(14)15-3/h4-7,9,11H,1H2,2-3H3
InChIKeyABOOKGWZTUKJRQ-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-thiophen-2-ylpropanoate
CID 12819459
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508
N-[(1R,2R)-1-methoxy-1-thiophen-2-ylbut-3-en-2-yl]acetamide
CID 164672058
dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate
CID 155933734
methyl 2-chloro-2-thiophen-2-ylacetate
CID 60704267
methyl 2-methyl-3-thiophen-2-ylbutanoate
CID 177194529
dimethyl 2-[1-(furan-2-yl)prop-2-enyl]propanedioate
CID 13217837
dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate
CID 11001003
1-hydroxy-1-thiophen-2-ylpropan-2-one
CID 15048018
1-thiophen-2-ylprop-2-enyl hydrogen carbonate
CID 101142664
N-[(1R)-1-thiophen-2-ylethyl]prop-2-enamide
CID 81408740
methyl 2-[(2-aminoacetyl)amino]-2-thiophen-2-ylacetate;hydrochloride
CID 119295504

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate?
The IUPAC name of methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate (CID 146162095) is methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate.
What is the SMILES notation for methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate?
The canonical SMILES for methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate is C=CC(c1cccs1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate?
The InChIKey is ABOOKGWZTUKJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-4-9(10-6-5-7-16-10)11(8(2)13)12(14)15-3/h4-7,9,11H,1H2,2-3H3.
What are the key properties of methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate?
methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate has a molecular weight of 238.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-thiophen-2-ylpent-4-enoate is sourced from PubChem (CID 146162095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).