(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid

C15H13ClO3S — CID 114321202

IUPAC(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OCCc1cccs1
InChIInChI=1S/C15H13ClO3S/c16-13-4-1-5-14(12(13)6-7-15(17)18)19-9-8-11-3-2-10-20-11/h1-7,10H,8-9H2,(H,17,18)/b7-6+
InChIKeyBWLMAXKIPVOKCK-VOTSOKGWSA-N
MW308.79 g/mol
LogP4.12
Rot. Bonds6

About (E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 114321202) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID114321202
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OCCc1cccs1
InChIInChI=1S/C15H13ClO3S/c16-13-4-1-5-14(12(13)6-7-15(17)18)19-9-8-11-3-2-10-20-11/h1-7,10H,8-9H2,(H,17,18)/b7-6+
InChIKeyBWLMAXKIPVOKCK-VOTSOKGWSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003847
(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 76975003
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 114321214
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 114321206
(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321133
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 113277042
(E)-3-[2-chloro-6-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321231
3-(2-thiophen-2-ylethoxy)thiophene-2-carboxylic acid
CID 63774713

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid (CID 114321202) is (E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)cccc1OCCc1cccs1.
What is the InChIKey of (E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is BWLMAXKIPVOKCK-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13ClO3S/c16-13-4-1-5-14(12(13)6-7-15(17)18)19-9-8-11-3-2-10-20-11/h1-7,10H,8-9H2,(H,17,18)/b7-6+.
What are the key properties of (E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 308.79 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114321202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).