ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate

C14H18O3S — CID 125488946

IUPACethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate
SMILESC=CC[C@](Cc1cccs1)(C(C)=O)C(=O)OCC
InChIInChI=1S/C14H18O3S/c1-4-8-14(11(3)15,13(16)17-5-2)10-12-7-6-9-18-12/h4,6-7,9H,1,5,8,10H2,2-3H3/t14-/m0/s1
InChIKeyTWVKXELNAYREJG-AWEZNQCLSA-N
MW266.36 g/mol
LogP3.01
Rot. Bonds7

About ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate

ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate (PubChem CID 125488946) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate
PubChem CID125488946
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nameethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate
SMILESC=CC[C@](Cc1cccs1)(C(C)=O)C(=O)OCC
InChIInChI=1S/C14H18O3S/c1-4-8-14(11(3)15,13(16)17-5-2)10-12-7-6-9-18-12/h4,6-7,9H,1,5,8,10H2,2-3H3/t14-/m0/s1
InChIKeyTWVKXELNAYREJG-AWEZNQCLSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.01
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

ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
CID 103972795
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
3-amino-3-methyl-4-thiophen-2-ylbutanoic acid
CID 83531714
ethyl acetate;thiophen-2-ylmethanol
CID 160876049
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate
CID 106490696
ethyl 2-methyl-2-naphthalen-2-yl-3-thiophen-2-ylpropanoate
CID 117048785
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate
CID 54080403

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate?
The IUPAC name of ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate (CID 125488946) is ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate is C=CC[C@](Cc1cccs1)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate?
The InChIKey is TWVKXELNAYREJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O3S/c1-4-8-14(11(3)15,13(16)17-5-2)10-12-7-6-9-18-12/h4,6-7,9H,1,5,8,10H2,2-3H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate?
ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate has a molecular weight of 266.36 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate is sourced from PubChem (CID 125488946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).