amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C8H8ClNO3S — CID 142178615

IUPACamino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESNOC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H8ClNO3S/c9-7-3-2-6(14-7)5(11)1-4-8(12)13-10/h2-3H,1,4,10H2
InChIKeyGOKYSTZLUOCVDK-UHFFFAOYSA-N
MW233.68 g/mol
LogP1.78
Rot. Bonds4

About amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 142178615) has the molecular formula C8H8ClNO3S and a molecular weight of 233.68 g/mol. Its IUPAC name is amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameamino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID142178615
Molecular FormulaC8H8ClNO3S
Molecular Weight233.68 g/mol
Exact Mass232.99
IUPAC Nameamino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESNOC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C8H8ClNO3S/c9-7-3-2-6(14-7)5(11)1-4-8(12)13-10/h2-3H,1,4,10H2
InChIKeyGOKYSTZLUOCVDK-UHFFFAOYSA-N
XLogP1.78
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.68
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602
4-amino-1-(5-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 116571258
(2-benzamido-2-oxoethyl) 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583505
4-amino-1-(5-chlorothiophen-2-yl)pentan-1-one
CID 116571571
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 55454085
1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane
CID 144689529
1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024754
[2-(2-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238274
[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42967054
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238018
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7618205

Frequently Asked Questions

What is the IUPAC name of amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 142178615) is amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is NOC(=O)CCC(=O)c1ccc(Cl)s1.
What is the InChIKey of amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is GOKYSTZLUOCVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3S/c9-7-3-2-6(14-7)5(11)1-4-8(12)13-10/h2-3H,1,4,10H2.
What are the key properties of amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 233.68 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 142178615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).