2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine

C17H16N2OS — CID 171481612

IUPAC2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine
SMILESCOc1ccc(Sc2ccc(C)n2-c2ccccn2)cc1
InChIInChI=1S/C17H16N2OS/c1-13-6-11-17(19(13)16-5-3-4-12-18-16)21-15-9-7-14(20-2)8-10-15/h3-12H,1-2H3
InChIKeyROCODERFJDKTGC-UHFFFAOYSA-N
MW296.40 g/mol
LogP4.34
Rot. Bonds4

About 2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine

2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine (PubChem CID 171481612) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine
PubChem CID171481612
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine
SMILESCOc1ccc(Sc2ccc(C)n2-c2ccccn2)cc1
InChIInChI=1S/C17H16N2OS/c1-13-6-11-17(19(13)16-5-3-4-12-18-16)21-15-9-7-14(20-2)8-10-15/h3-12H,1-2H3
InChIKeyROCODERFJDKTGC-UHFFFAOYSA-N
XLogP4.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine?
The IUPAC name of 2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine (CID 171481612) is 2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine?
The canonical SMILES for 2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine is COc1ccc(Sc2ccc(C)n2-c2ccccn2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine?
The InChIKey is ROCODERFJDKTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-13-6-11-17(19(13)16-5-3-4-12-18-16)21-15-9-7-14(20-2)8-10-15/h3-12H,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine?
2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine has a molecular weight of 296.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)sulfanyl-5-methylpyrrol-1-yl]pyridine is sourced from PubChem (CID 171481612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).