ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate

C16H16O2S — CID 70958646

IUPACethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(C)cc2)s1
InChIInChI=1S/C16H16O2S/c1-3-18-16(17)11-9-14-8-10-15(19-14)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3/b11-9+
InChIKeyDMYPNHFQRGNNHZ-PKNBQFBNSA-N
MW272.37 g/mol
LogP4.30
Rot. Bonds4

About ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate

ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate (PubChem CID 70958646) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
PubChem CID70958646
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Nameethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2ccc(C)cc2)s1
InChIInChI=1S/C16H16O2S/c1-3-18-16(17)11-9-14-8-10-15(19-14)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3/b11-9+
InChIKeyDMYPNHFQRGNNHZ-PKNBQFBNSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.30
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
1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one
CID 71398985
ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate
CID 58724247
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650239
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515818
(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 47009511
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515428
(E)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 47116505
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515949

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate (CID 70958646) is ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2ccc(C)cc2)s1.
What is the InChIKey of ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is DMYPNHFQRGNNHZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H16O2S/c1-3-18-16(17)11-9-14-8-10-15(19-14)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate?
ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 272.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 70958646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).