3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde

C17H14O2S — CID 138574709

IUPAC3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde
SMILESCOc1ccc(Cc2c(C=O)sc3ccccc23)cc1
InChIInChI=1S/C17H14O2S/c1-19-13-8-6-12(7-9-13)10-15-14-4-2-3-5-16(14)20-17(15)11-18/h2-9,11H,10H2,1H3
InChIKeySJWYUCPDYZFBPZ-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.31
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde

3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde (PubChem CID 138574709) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde
PubChem CID138574709
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde
SMILESCOc1ccc(Cc2c(C=O)sc3ccccc23)cc1
InChIInChI=1S/C17H14O2S/c1-19-13-8-6-12(7-9-13)10-15-14-4-2-3-5-16(14)20-17(15)11-18/h2-9,11H,10H2,1H3
InChIKeySJWYUCPDYZFBPZ-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.31
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

3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273
3-(4-methylphenoxy)-1-benzothiophene-2-carbaldehyde
CID 141399703
2-formylbenzo[b]thiophene-3-selenol
CID 12506015
1-(3-bromo-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propan-1-one
CID 58057303
3-[(2-formyl-1-benzothiophen-3-yl)-dimethylsilyl]-1-benzothiophene-2-carbaldehyde
CID 102393562
1,2,3,4-tetrakis[(4-methoxyphenyl)methyl]benzene
CID 175327763
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
4-hydroxy-3-[(4-methoxyphenyl)methyl]-1-methylquinolin-2-one
CID 54687716
1-hydroxy-3-[(4-methoxyphenyl)methyl]-2-methylquinolin-4-one
CID 171484531
1-(3-ethyl-1-benzothiophen-2-yl)-1-(4-methoxyphenyl)ethanol
CID 12946619
N-(1-benzothiophen-3-ylmethyl)-1-(4-methoxyphenyl)methanamine
CID 60704248
3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 110498452

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde (CID 138574709) is 3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde is COc1ccc(Cc2c(C=O)sc3ccccc23)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde?
The InChIKey is SJWYUCPDYZFBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c1-19-13-8-6-12(7-9-13)10-15-14-4-2-3-5-16(14)20-17(15)11-18/h2-9,11H,10H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde?
3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde has a molecular weight of 282.36 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 138574709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).