3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde

C12H12O2S — CID 96607938

IUPAC3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde
SMILESCOc1c(C=O)sc2ccc(C)c(C)c12
InChIInChI=1S/C12H12O2S/c1-7-4-5-9-11(8(7)2)12(14-3)10(6-13)15-9/h4-6H,1-3H3
InChIKeyFMUOFAAKBQBHOF-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.34
Rot. Bonds2

About 3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde

3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde (PubChem CID 96607938) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde
PubChem CID96607938
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde
SMILESCOc1c(C=O)sc2ccc(C)c(C)c12
InChIInChI=1S/C12H12O2S/c1-7-4-5-9-11(8(7)2)12(14-3)10(6-13)15-9/h4-6H,1-3H3
InChIKeyFMUOFAAKBQBHOF-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-methoxy-1-benzothiophene-2-carbaldehyde
CID 130941215
3-methoxy-5-propanoyl-1-benzothiophene-2-carbaldehyde
CID 82383454
4-methoxy-1-benzothiophene-2,3-dicarbaldehyde
CID 155577490
3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde
CID 130901126
3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde
CID 142207600
3-chloro-7-methoxy-4-methyl-1-benzothiophene-2-carbaldehyde
CID 82387721
6-fluoro-5-methoxy-3-methyl-1-benzothiophene-2-carbaldehyde
CID 82374297
2-fluoro-4-methoxy-5-methyl-1-benzothiophene
CID 130803509
3,4,6-trimethyl-1-benzothiophene-2-carbaldehyde
CID 130881878
3-methoxy-5-methyl-4-oxothieno[3,2-c]quinoline-2-carbaldehyde
CID 88591989
4-(2-methoxy-3,4-dimethylphenyl)-3-methylbenzaldehyde
CID 103434103
7-methoxy-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131196372

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde (CID 96607938) is 3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde is COc1c(C=O)sc2ccc(C)c(C)c12.
What is the InChIKey of 3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is FMUOFAAKBQBHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-7-4-5-9-11(8(7)2)12(14-3)10(6-13)15-9/h4-6H,1-3H3.
What are the key properties of 3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde?
3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 220.29 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,5-dimethyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 96607938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).