methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate

C9H7ClO4S — CID 4962746

IUPACmethyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H7ClO4S/c1-14-9(13)6(12)4-5(11)7-2-3-8(10)15-7/h2-3H,4H2,1H3
InChIKeyPRBFOJLTYZLZGW-UHFFFAOYSA-N
MW246.67 g/mol
LogP1.72
Rot. Bonds4

About methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate

methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate (PubChem CID 4962746) has the molecular formula C9H7ClO4S and a molecular weight of 246.67 g/mol. Its IUPAC name is methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
PubChem CID4962746
Molecular FormulaC9H7ClO4S
Molecular Weight246.67 g/mol
Exact Mass245.98
IUPAC Namemethyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H7ClO4S/c1-14-9(13)6(12)4-5(11)7-2-3-8(10)15-7/h2-3H,4H2,1H3
InChIKeyPRBFOJLTYZLZGW-UHFFFAOYSA-N
XLogP1.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
methyl 2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylacetate
CID 43414169
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602
1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione
CID 63320072
1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024754
1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
[2-(5-chlorothiophen-2-yl)-2-oxoethyl]carbamic acid
CID 89478549
2-[[2-(5-chlorothiophen-2-yl)-2-oxoethyl]amino]acetic acid
CID 82475711
4-amino-1-(5-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 116571258
1-(5-chlorothiophen-2-yl)-2-(2-methylpropylamino)ethanone
CID 94261007
methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 26583308
1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801743

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate (CID 4962746) is methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1ccc(Cl)s1.
What is the InChIKey of methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate?
The InChIKey is PRBFOJLTYZLZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4S/c1-14-9(13)6(12)4-5(11)7-2-3-8(10)15-7/h2-3H,4H2,1H3.
What are the key properties of methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate?
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate has a molecular weight of 246.67 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 4962746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).