3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid

C14H10Cl2O3S — CID 76918916

IUPAC3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(COc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C14H10Cl2O3S/c15-11-2-1-3-12(14(11)16)19-7-10-6-9(8-20-10)4-5-13(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyDHZQDUCWHJYTFT-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.73
Rot. Bonds5

About 3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918916) has the molecular formula C14H10Cl2O3S and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918916
Molecular FormulaC14H10Cl2O3S
Molecular Weight329.20 g/mol
Exact Mass327.97
IUPAC Name3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(COc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C14H10Cl2O3S/c15-11-2-1-3-12(14(11)16)19-7-10-6-9(8-20-10)4-5-13(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyDHZQDUCWHJYTFT-UHFFFAOYSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.73
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

3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918836
(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 115957098
3-[5-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918920
3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76929532
3-[3-[(4-bromothiophen-2-yl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 76918719
3-[5-(phenylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919008
3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76975584
3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
(E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107965531
(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 114321202
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 103489618
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918916) is 3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(COc2cccc(Cl)c2Cl)c1.
What is the InChIKey of 3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is DHZQDUCWHJYTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O3S/c15-11-2-1-3-12(14(11)16)19-7-10-6-9(8-20-10)4-5-13(17)18/h1-6,8H,7H2,(H,17,18).
What are the key properties of 3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 329.20 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,3-dichlorophenoxy)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).