2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile

C17H11BrN2S2 — CID 1035851

IUPAC2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2cccs2)nc1SCc1ccc(Br)cc1
InChIInChI=1S/C17H11BrN2S2/c18-14-6-3-12(4-7-14)11-22-17-13(10-19)5-8-15(20-17)16-2-1-9-21-16/h1-9H,11H2
InChIKeyDFYMOAGADKASCF-UHFFFAOYSA-N
MW387.33 g/mol
LogP5.74
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile

2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile (PubChem CID 1035851) has the molecular formula C17H11BrN2S2 and a molecular weight of 387.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile
PubChem CID1035851
Molecular FormulaC17H11BrN2S2
Molecular Weight387.33 g/mol
Exact Mass385.95
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2cccs2)nc1SCc1ccc(Br)cc1
InChIInChI=1S/C17H11BrN2S2/c18-14-6-3-12(4-7-14)11-22-17-13(10-19)5-8-15(20-17)16-2-1-9-21-16/h1-9H,11H2
InChIKeyDFYMOAGADKASCF-UHFFFAOYSA-N
XLogP5.74
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile (CID 1035851) is 2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile is N#Cc1ccc(-c2cccs2)nc1SCc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile?
The InChIKey is DFYMOAGADKASCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2S2/c18-14-6-3-12(4-7-14)11-22-17-13(10-19)5-8-15(20-17)16-2-1-9-21-16/h1-9H,11H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile?
2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile has a molecular weight of 387.33 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 1035851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).