5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde

C21H19NO2S — CID 145293144

IUPAC5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde
SMILESCOc1ccc(C)c2nc(-c3sc4c(c3C)CCC=C4)cc(C=O)c12
InChIInChI=1S/C21H19NO2S/c1-12-8-9-17(24-3)19-14(11-23)10-16(22-20(12)19)21-13(2)15-6-4-5-7-18(15)25-21/h5,7-11H,4,6H2,1-3H3
InChIKeyUSKCRIIOZQHFSI-UHFFFAOYSA-N
MW349.46 g/mol
LogP5.36
Rot. Bonds3

About 5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde

5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde (PubChem CID 145293144) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde
PubChem CID145293144
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde
SMILESCOc1ccc(C)c2nc(-c3sc4c(c3C)CCC=C4)cc(C=O)c12
InChIInChI=1S/C21H19NO2S/c1-12-8-9-17(24-3)19-14(11-23)10-16(22-20(12)19)21-13(2)15-6-4-5-7-18(15)25-21/h5,7-11H,4,6H2,1-3H3
InChIKeyUSKCRIIOZQHFSI-UHFFFAOYSA-N
XLogP5.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde?
The IUPAC name of 5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde (CID 145293144) is 5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde.
What is the SMILES notation for 5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde?
The canonical SMILES for 5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde is COc1ccc(C)c2nc(-c3sc4c(c3C)CCC=C4)cc(C=O)c12.
What is the InChIKey of 5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde?
The InChIKey is USKCRIIOZQHFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-12-8-9-17(24-3)19-14(11-23)10-16(22-20(12)19)21-13(2)15-6-4-5-7-18(15)25-21/h5,7-11H,4,6H2,1-3H3.
What are the key properties of 5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde?
5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde has a molecular weight of 349.46 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)quinoline-4-carbaldehyde is sourced from PubChem (CID 145293144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).