(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid

C15H13ClO4S — CID 20994247

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C(=O)O)c2cccs2)cc(Cl)c1OC
InChIInChI=1S/C15H13ClO4S/c1-19-12-8-9(7-11(16)14(12)20-2)6-10(15(17)18)13-4-3-5-21-13/h3-8H,1-2H3,(H,17,18)/b10-6-
InChIKeyZRZTUENDKBDZLG-POHAHGRESA-N
MW324.79 g/mol
LogP4.04
Rot. Bonds5

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 20994247) has the molecular formula C15H13ClO4S and a molecular weight of 324.79 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID20994247
Molecular FormulaC15H13ClO4S
Molecular Weight324.79 g/mol
Exact Mass324.02
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C(=O)O)c2cccs2)cc(Cl)c1OC
InChIInChI=1S/C15H13ClO4S/c1-19-12-8-9(7-11(16)14(12)20-2)6-10(15(17)18)13-4-3-5-21-13/h3-8H,1-2H3,(H,17,18)/b10-6-
InChIKeyZRZTUENDKBDZLG-POHAHGRESA-N
XLogP4.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-ethylphenyl)prop-2-enoic acid
CID 112720011
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873206
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022799
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 22681917
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085
(Z)-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20989344
(Z)-3-(2-methoxynaphthalen-1-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 22684789
(E)-3-[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20986596
(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20985018
(Z)-3-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxyphenyl)prop-2-enoic acid
CID 83953085

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid (CID 20994247) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid is COc1cc(/C=C(\C(=O)O)c2cccs2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is ZRZTUENDKBDZLG-POHAHGRESA-N. The full InChI is InChI=1S/C15H13ClO4S/c1-19-12-8-9(7-11(16)14(12)20-2)6-10(15(17)18)13-4-3-5-21-13/h3-8H,1-2H3,(H,17,18)/b10-6-.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 324.79 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 20994247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).