(E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid

C8H5ClO3S — CID 103200102

IUPAC(E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1cc(Cl)cs1
InChIInChI=1S/C8H5ClO3S/c9-5-3-6(13-4-5)1-2-7(10)8(11)12/h1-4H,(H,11,12)/b2-1+
InChIKeyCTPGQKGBWLLLLH-OWOJBTEDSA-N
MW216.65 g/mol
LogP2.07
Rot. Bonds3

About (E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid

(E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid (PubChem CID 103200102) has the molecular formula C8H5ClO3S and a molecular weight of 216.65 g/mol. Its IUPAC name is (E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid
PubChem CID103200102
Molecular FormulaC8H5ClO3S
Molecular Weight216.65 g/mol
Exact Mass215.96
IUPAC Name(E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1cc(Cl)cs1
InChIInChI=1S/C8H5ClO3S/c9-5-3-6(13-4-5)1-2-7(10)8(11)12/h1-4H,(H,11,12)/b2-1+
InChIKeyCTPGQKGBWLLLLH-OWOJBTEDSA-N
XLogP2.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.65
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorothiophen-2-yl)prop-2-enoic acid
CID 22266172
(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid
CID 103200139
(E)-4-(4-chlorothiophen-2-yl)but-3-en-2-ol
CID 103971436
[(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium
CID 88934307
(E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid
CID 103200213
2-(4-chlorothiophen-2-yl)-2-oxoacetic acid
CID 22997641
3-[4-[(3-chlorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684651
4-(4-methylthiophen-2-yl)but-3-en-2-one
CID 67734406
(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
CID 18436648
(E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid
CID 169459268
(Z)-3-(4-phenylthiophen-2-yl)prop-2-enamide
CID 170877143
(E)-4-(5-tert-butylthiophen-2-yl)-2-oxobut-3-enoic acid
CID 103200150

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid (CID 103200102) is (E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C/c1cc(Cl)cs1.
What is the InChIKey of (E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid?
The InChIKey is CTPGQKGBWLLLLH-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H5ClO3S/c9-5-3-6(13-4-5)1-2-7(10)8(11)12/h1-4H,(H,11,12)/b2-1+.
What are the key properties of (E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid?
(E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid has a molecular weight of 216.65 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorothiophen-2-yl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 103200102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).