1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione

C11H9ClN2O2S — CID 107972662

IUPAC1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
SMILESCn1cnc(C(=O)CC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C11H9ClN2O2S/c1-14-5-7(13-6-14)8(15)4-9(16)10-2-3-11(12)17-10/h2-3,5-6H,4H2,1H3
InChIKeyHFKDUFFULKNLOL-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.59
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione

1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione (PubChem CID 107972662) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
PubChem CID107972662
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
SMILESCn1cnc(C(=O)CC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C11H9ClN2O2S/c1-14-5-7(13-6-14)8(15)4-9(16)10-2-3-11(12)17-10/h2-3,5-6H,4H2,1H3
InChIKeyHFKDUFFULKNLOL-UHFFFAOYSA-N
XLogP2.59
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylimidazol-4-yl)-3-(5-methylthiophen-2-yl)propane-1,3-dione
CID 107972623
1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801743
1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
1-(5-chlorothiophen-2-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784458
1-(5-chlorothiophen-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063611
1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063130
1-(5-chlorothiophen-2-yl)-2-phenylsulfanylethanone
CID 43413346
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114979264
(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802864
1-(5-chlorothiophen-2-yl)-3-cyclopropylpropane-1,3-dione
CID 63320072
1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione (CID 107972662) is 1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione is Cn1cnc(C(=O)CC(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The InChIKey is HFKDUFFULKNLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c1-14-5-7(13-6-14)8(15)4-9(16)10-2-3-11(12)17-10/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione?
1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione has a molecular weight of 268.73 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 107972662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).