5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde

C12H12OS — CID 130854642

IUPAC5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
SMILESCCc1cc(C=O)c2scc(C)c2c1
InChIInChI=1S/C12H12OS/c1-3-9-4-10(6-13)12-11(5-9)8(2)7-14-12/h4-7H,3H2,1-2H3
InChIKeyBGUPKIQDBGXUDG-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.58
Rot. Bonds2

About 5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde

5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde (PubChem CID 130854642) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
PubChem CID130854642
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
SMILESCCc1cc(C=O)c2scc(C)c2c1
InChIInChI=1S/C12H12OS/c1-3-9-4-10(6-13)12-11(5-9)8(2)7-14-12/h4-7H,3H2,1-2H3
InChIKeyBGUPKIQDBGXUDG-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130913484
6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde
CID 139223326
7-ethyl-4-methyl-1-benzothiophene-5-carbaldehyde
CID 131196397
5,7-diethyl-3-iodo-1-benzothiophene
CID 131076013
5-ethyl-4-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130913439
4-amino-5-ethyl-1-benzothiophene-7-carbaldehyde
CID 131030928
5-ethyl-2-hydroxybenzene-1,3-dicarbaldehyde;2-hydroxy-4,5,6-trimethylbenzene-1,3-dicarbaldehyde
CID 159491845
4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde
CID 131123404
3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde
CID 131218775
7-bromo-3-(bromomethyl)-5-ethyl-1-benzothiophene
CID 130870265
3-ethyl-4-methylthiophene-2-carbaldehyde
CID 82416519
4-ethyl-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130942152

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde (CID 130854642) is 5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde is CCc1cc(C=O)c2scc(C)c2c1.
What is the InChIKey of 5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde?
The InChIKey is BGUPKIQDBGXUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-3-9-4-10(6-13)12-11(5-9)8(2)7-14-12/h4-7H,3H2,1-2H3.
What are the key properties of 5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde?
5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde has a molecular weight of 204.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130854642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).