methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate

C15H11ClO4S — CID 68590800

IUPACmethyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)C(O)=CC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H11ClO4S/c1-20-15(19)12(18)8-11(17)14-7-6-13(21-14)9-2-4-10(16)5-3-9/h2-8,18H,1H3
InChIKeyQVZCHEKTZSTTLJ-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.87
Rot. Bonds4

About methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate

methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 68590800) has the molecular formula C15H11ClO4S and a molecular weight of 322.77 g/mol. Its IUPAC name is methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate
PubChem CID68590800
Molecular FormulaC15H11ClO4S
Molecular Weight322.77 g/mol
Exact Mass322.01
IUPAC Namemethyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)C(O)=CC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H11ClO4S/c1-20-15(19)12(18)8-11(17)14-7-6-13(21-14)9-2-4-10(16)5-3-9/h2-8,18H,1H3
InChIKeyQVZCHEKTZSTTLJ-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]but-2-enoate
CID 82543525
(E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid
CID 68591897
5-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)thiophene-2-carboxamide
CID 24658856
methyl 1-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]cyclopentane-1-carboxylate
CID 55571866
5-(4-chlorophenyl)-N-[2-(ethylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 18145657
2,5-bis(4-chlorophenyl)thiophene
CID 3588046
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 8942013
[5-(4-chlorophenyl)thiophen-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646358
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
(E)-3-[5-(4-methylphenyl)thiophen-2-yl]but-2-enoic acid
CID 82544152
N'-(3-chlorophenyl)-5-(4-chlorophenyl)thiophene-2-carbohydrazide
CID 43009139
5-(3,5-dichlorophenyl)-N-methoxy-N-methylthiophene-2-carboxamide
CID 47265212

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate (CID 68590800) is methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate is COC(=O)C(O)=CC(=O)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is QVZCHEKTZSTTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4S/c1-20-15(19)12(18)8-11(17)14-7-6-13(21-14)9-2-4-10(16)5-3-9/h2-8,18H,1H3.
What are the key properties of methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate?
methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 322.77 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 68590800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).