(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid

C13H8Cl2O2S — CID 60789884

IUPAC(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Cl)cc(Cl)c1)c1cccs1
InChIInChI=1S/C13H8Cl2O2S/c14-9-4-8(5-10(15)7-9)6-11(13(16)17)12-2-1-3-18-12/h1-7H,(H,16,17)/b11-6-
InChIKeyJQOOYVQITDYNKP-WDZFZDKYSA-N
MW299.18 g/mol
LogP4.68
Rot. Bonds3

About (E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid

(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 60789884) has the molecular formula C13H8Cl2O2S and a molecular weight of 299.18 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID60789884
Molecular FormulaC13H8Cl2O2S
Molecular Weight299.18 g/mol
Exact Mass297.96
IUPAC Name(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Cl)cc(Cl)c1)c1cccs1
InChIInChI=1S/C13H8Cl2O2S/c14-9-4-8(5-10(15)7-9)6-11(13(16)17)12-2-1-3-18-12/h1-7H,(H,16,17)/b11-6-
InChIKeyJQOOYVQITDYNKP-WDZFZDKYSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 20994247
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one
CID 141329084
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(Z)-3-(2,3-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 2361301
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 70201562
(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 114017993
(E)-3-[4-(4-chloro-3-methylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20985018
3-(2-carboxy-2-thiophen-2-ylethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid
CID 72975648
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43169990

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid (CID 60789884) is (E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid is O=C(O)/C(=C\c1cc(Cl)cc(Cl)c1)c1cccs1.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is JQOOYVQITDYNKP-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H8Cl2O2S/c14-9-4-8(5-10(15)7-9)6-11(13(16)17)12-2-1-3-18-12/h1-7H,(H,16,17)/b11-6-.
What are the key properties of (E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 299.18 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 60789884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).