ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate

C13H18O2S — CID 58724247

IUPACethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(C)(C)C)s1
InChIInChI=1S/C13H18O2S/c1-5-15-12(14)9-7-10-6-8-11(16-10)13(2,3)4/h6-9H,5H2,1-4H3/b9-7+
InChIKeyCWANNOOEFRLOMC-VQHVLOKHSA-N
MW238.35 g/mol
LogP3.62
Rot. Bonds3

About ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate

ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate (PubChem CID 58724247) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate
PubChem CID58724247
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nameethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C(C)(C)C)s1
InChIInChI=1S/C13H18O2S/c1-5-15-12(14)9-7-10-6-8-11(16-10)13(2,3)4/h6-9H,5H2,1-4H3/b9-7+
InChIKeyCWANNOOEFRLOMC-VQHVLOKHSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
CID 70958646
(E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid
CID 103200150
butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate
CID 102244705
methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate
CID 169479630
ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 24612628
ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate
CID 22557635
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
methyl 3-(5-ethylthiophen-2-yl)prop-2-enoate
CID 70628274
ethyl (E)-3-(5-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 122163598

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate (CID 58724247) is ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(C(C)(C)C)s1.
What is the InChIKey of ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate?
The InChIKey is CWANNOOEFRLOMC-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H18O2S/c1-5-15-12(14)9-7-10-6-8-11(16-10)13(2,3)4/h6-9H,5H2,1-4H3/b9-7+.
What are the key properties of ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate?
ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate has a molecular weight of 238.35 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 58724247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).