3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine

C20H19NOS — CID 155932339

IUPAC3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine
SMILESCOc1ncccc1-c1ccc2sc(/C=C/C3CC3)c(C)c2c1
InChIInChI=1S/C20H19NOS/c1-13-17-12-15(16-4-3-11-21-20(16)22-2)8-10-19(17)23-18(13)9-7-14-5-6-14/h3-4,7-12,14H,5-6H2,1-2H3/b9-7+
InChIKeyHJSRMNIASQBVJR-VQHVLOKHSA-N
MW321.45 g/mol
LogP5.70
Rot. Bonds4

About 3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine

3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine (PubChem CID 155932339) has the molecular formula C20H19NOS and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine.

Molecular Properties

Compound Name3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine
PubChem CID155932339
Molecular FormulaC20H19NOS
Molecular Weight321.45 g/mol
Exact Mass321.12
IUPAC Name3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine
SMILESCOc1ncccc1-c1ccc2sc(/C=C/C3CC3)c(C)c2c1
InChIInChI=1S/C20H19NOS/c1-13-17-12-15(16-4-3-11-21-20(16)22-2)8-10-19(17)23-18(13)9-7-14-5-6-14/h3-4,7-12,14H,5-6H2,1-2H3/b9-7+
InChIKeyHJSRMNIASQBVJR-VQHVLOKHSA-N
XLogP5.70
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine?
The IUPAC name of 3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine (CID 155932339) is 3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine.
What is the SMILES notation for 3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine?
The canonical SMILES for 3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine is COc1ncccc1-c1ccc2sc(/C=C/C3CC3)c(C)c2c1.
What is the InChIKey of 3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine?
The InChIKey is HJSRMNIASQBVJR-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H19NOS/c1-13-17-12-15(16-4-3-11-21-20(16)22-2)8-10-19(17)23-18(13)9-7-14-5-6-14/h3-4,7-12,14H,5-6H2,1-2H3/b9-7+.
What are the key properties of 3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine?
3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine has a molecular weight of 321.45 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-cyclopropylethenyl]-3-methyl-1-benzothiophen-5-yl]-2-methoxypyridine is sourced from PubChem (CID 155932339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).