ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate

C16H18O2S — CID 102639305

IUPACethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1csc2ccccc12)C(=O)OCC
InChIInChI=1S/C16H18O2S/c1-4-16(3,15(17)18-5-2)10-12-11-19-14-9-7-6-8-13(12)14/h4,6-9,11H,1,5,10H2,2-3H3
InChIKeyRFIQJWPJYPSTKY-UHFFFAOYSA-N
MW274.39 g/mol
LogP4.20
Rot. Bonds5

About ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate

ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate (PubChem CID 102639305) has the molecular formula C16H18O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
PubChem CID102639305
Molecular FormulaC16H18O2S
Molecular Weight274.39 g/mol
Exact Mass274.10
IUPAC Nameethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
SMILESC=CC(C)(Cc1csc2ccccc12)C(=O)OCC
InChIInChI=1S/C16H18O2S/c1-4-16(3,15(17)18-5-2)10-12-11-19-14-9-7-6-8-13(12)14/h4,6-9,11H,1,5,10H2,2-3H3
InChIKeyRFIQJWPJYPSTKY-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-2-(quinolin-4-ylmethyl)but-3-enoate
CID 102639163
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate
CID 102639208
ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
CID 102639297
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185
2-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 63738676
2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine
CID 102640890
ethyl 1-benzothiophene-3-carboxylate
CID 898679
2-(aminomethyl)-3-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 106506221
1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one
CID 105084973
ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate
CID 102639223
ethyl 2-methyl-2-[(1-phenylpyrazol-4-yl)methyl]but-3-enoate
CID 102638918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate?
The IUPAC name of ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate (CID 102639305) is ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate?
The canonical SMILES for ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate is C=CC(C)(Cc1csc2ccccc12)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate?
The InChIKey is RFIQJWPJYPSTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-4-16(3,15(17)18-5-2)10-12-11-19-14-9-7-6-8-13(12)14/h4,6-9,11H,1,5,10H2,2-3H3.
What are the key properties of ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate?
ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate has a molecular weight of 274.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate is sourced from PubChem (CID 102639305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).