3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline

C27H21NOS — CID 166448440

IUPAC3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline
SMILESCOc1ccccc1-c1cc(-c2cccc(C)c2)sc1-c1cc2ccccc2cn1
InChIInChI=1S/C27H21NOS/c1-18-8-7-11-20(14-18)26-16-23(22-12-5-6-13-25(22)29-2)27(30-26)24-15-19-9-3-4-10-21(19)17-28-24/h3-17H,1-2H3
InChIKeyWBEDVBJXEAJOKY-UHFFFAOYSA-N
MW407.54 g/mol
LogP7.61
Rot. Bonds4

About 3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline

3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline (PubChem CID 166448440) has the molecular formula C27H21NOS and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline.

Molecular Properties

Compound Name3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline
PubChem CID166448440
Molecular FormulaC27H21NOS
Molecular Weight407.54 g/mol
Exact Mass407.13
IUPAC Name3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline
SMILESCOc1ccccc1-c1cc(-c2cccc(C)c2)sc1-c1cc2ccccc2cn1
InChIInChI=1S/C27H21NOS/c1-18-8-7-11-20(14-18)26-16-23(22-12-5-6-13-25(22)29-2)27(30-26)24-15-19-9-3-4-10-21(19)17-28-24/h3-17H,1-2H3
InChIKeyWBEDVBJXEAJOKY-UHFFFAOYSA-N
XLogP7.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methoxy-3-thiophen-3-yl-quinoline
CID 10083051
7-Methoxy-3-thiophen-3-yl-quinoline
CID 10331922
3-(4-Methoxyphenyl)isoquinoline
CID 2752930
6,7-Dimethoxy-3-thiophen-3-ylisoquinoline
CID 25058227
7-Methoxy-3-(3-thienyl)isoquinoline
CID 44142278
2-[2-[5-Methoxy-2-(4-methoxyphenyl)benzothiophen-3-yl]ethynyl]pyridine
CID 44142497
2-Methoxy-5-[5-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]pyridine
CID 44202207
1-(5-Cyclohexylpentyl)-3-[(2-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
CID 72697302
Pyridine, 3-(4-(4-methoxyphenyl)-2-phenyl-5-thiazolyl)-
CID 3024899
2-Methoxy-5-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyridine
CID 44142401
4-(4-Fluorophenyl)-6,7-dimethoxy-3-thiophen-3-ylisoquinoline
CID 44142554
4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]pyridine
CID 44202249

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline?
The IUPAC name of 3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline (CID 166448440) is 3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline.
What is the SMILES notation for 3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline?
The canonical SMILES for 3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline is COc1ccccc1-c1cc(-c2cccc(C)c2)sc1-c1cc2ccccc2cn1.
What is the InChIKey of 3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline?
The InChIKey is WBEDVBJXEAJOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NOS/c1-18-8-7-11-20(14-18)26-16-23(22-12-5-6-13-25(22)29-2)27(30-26)24-15-19-9-3-4-10-21(19)17-28-24/h3-17H,1-2H3.
What are the key properties of 3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline?
3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline has a molecular weight of 407.54 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyphenyl)-5-(3-methylphenyl)thiophen-2-yl]isoquinoline is sourced from PubChem (CID 166448440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).