6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid

C20H21NO2S2 — CID 123957796

IUPAC6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=C(CCCSc2ccccc2)N(Cc2cccs2)CC=C1
InChIInChI=1S/C20H21NO2S2/c22-20(23)18-10-4-12-21(15-17-9-5-13-25-17)19(18)11-6-14-24-16-7-2-1-3-8-16/h1-5,7-10,13H,6,11-12,14-15H2,(H,22,23)
InChIKeyVRUKBGOBHPFQAM-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.03
Rot. Bonds8

About 6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid

6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid (PubChem CID 123957796) has the molecular formula C20H21NO2S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid
PubChem CID123957796
Molecular FormulaC20H21NO2S2
Molecular Weight371.53 g/mol
Exact Mass371.10
IUPAC Name6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=C(CCCSc2ccccc2)N(Cc2cccs2)CC=C1
InChIInChI=1S/C20H21NO2S2/c22-20(23)18-10-4-12-21(15-17-9-5-13-25-17)19(18)11-6-14-24-16-7-2-1-3-8-16/h1-5,7-10,13H,6,11-12,14-15H2,(H,22,23)
InChIKeyVRUKBGOBHPFQAM-UHFFFAOYSA-N
XLogP5.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid?
The IUPAC name of 6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid (CID 123957796) is 6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid is O=C(O)C1=C(CCCSc2ccccc2)N(Cc2cccs2)CC=C1.
What is the InChIKey of 6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid?
The InChIKey is VRUKBGOBHPFQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S2/c22-20(23)18-10-4-12-21(15-17-9-5-13-25-17)19(18)11-6-14-24-16-7-2-1-3-8-16/h1-5,7-10,13H,6,11-12,14-15H2,(H,22,23).
What are the key properties of 6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid?
6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid has a molecular weight of 371.53 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylsulfanylpropyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 123957796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).