6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine

C21H24ClNOS — CID 67397736

IUPAC6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine
SMILESCOc1nc(/C(=C/C2CCCC2)c2ccc(SC)c(Cl)c2)ccc1C
InChIInChI=1S/C21H24ClNOS/c1-14-8-10-19(23-21(14)24-2)17(12-15-6-4-5-7-15)16-9-11-20(25-3)18(22)13-16/h8-13,15H,4-7H2,1-3H3/b17-12+
InChIKeyNMSIYQJFYUNVLA-SFQUDFHCSA-N
MW373.95 g/mol
LogP6.40
Rot. Bonds5

About 6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine

6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine (PubChem CID 67397736) has the molecular formula C21H24ClNOS and a molecular weight of 373.95 g/mol. Its IUPAC name is 6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine.

Molecular Properties

Compound Name6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine
PubChem CID67397736
Molecular FormulaC21H24ClNOS
Molecular Weight373.95 g/mol
Exact Mass373.13
IUPAC Name6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine
SMILESCOc1nc(/C(=C/C2CCCC2)c2ccc(SC)c(Cl)c2)ccc1C
InChIInChI=1S/C21H24ClNOS/c1-14-8-10-19(23-21(14)24-2)17(12-15-6-4-5-7-15)16-9-11-20(25-3)18(22)13-16/h8-13,15H,4-7H2,1-3H3/b17-12+
InChIKeyNMSIYQJFYUNVLA-SFQUDFHCSA-N
XLogP6.40
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.95
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine?
The IUPAC name of 6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine (CID 67397736) is 6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine.
What is the SMILES notation for 6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine?
The canonical SMILES for 6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine is COc1nc(/C(=C/C2CCCC2)c2ccc(SC)c(Cl)c2)ccc1C.
What is the InChIKey of 6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine?
The InChIKey is NMSIYQJFYUNVLA-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H24ClNOS/c1-14-8-10-19(23-21(14)24-2)17(12-15-6-4-5-7-15)16-9-11-20(25-3)18(22)13-16/h8-13,15H,4-7H2,1-3H3/b17-12+.
What are the key properties of 6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine?
6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine has a molecular weight of 373.95 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethenyl]-2-methoxy-3-methylpyridine is sourced from PubChem (CID 67397736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).