5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde

C12H11NO3S — CID 82383117

IUPAC5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde
SMILESCc1nc(C(=O)c2cc(C=O)c(C)s2)oc1C
InChIInChI=1S/C12H11NO3S/c1-6-7(2)16-12(13-6)11(15)10-4-9(5-14)8(3)17-10/h4-5H,1-3H3
InChIKeyXWACHWMAJZEVMD-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.70
Rot. Bonds3

About 5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde

5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde (PubChem CID 82383117) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde
PubChem CID82383117
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde
SMILESCc1nc(C(=O)c2cc(C=O)c(C)s2)oc1C
InChIInChI=1S/C12H11NO3S/c1-6-7(2)16-12(13-6)11(15)10-4-9(5-14)8(3)17-10/h4-5H,1-3H3
InChIKeyXWACHWMAJZEVMD-UHFFFAOYSA-N
XLogP2.70
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde?
The IUPAC name of 5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde (CID 82383117) is 5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde.
What is the SMILES notation for 5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde?
The canonical SMILES for 5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde is Cc1nc(C(=O)c2cc(C=O)c(C)s2)oc1C.
What is the InChIKey of 5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde?
The InChIKey is XWACHWMAJZEVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-6-7(2)16-12(13-6)11(15)10-4-9(5-14)8(3)17-10/h4-5H,1-3H3.
What are the key properties of 5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde?
5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde has a molecular weight of 249.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethyl-1,3-oxazole-2-carbonyl)-2-methylthiophene-3-carbaldehyde is sourced from PubChem (CID 82383117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).