2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide

C26H21N5S — CID 54580510

IUPAC2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide
SMILESCc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C26H21N5S/c1-18-7-5-11-24(28-18)26-22(19-12-13-23-20(15-19)8-6-14-27-23)16-31(30-26)17-25(32)29-21-9-3-2-4-10-21/h2-16H,17H2,1H3,(H,29,32)
InChIKeySCJCWFVWRBXJNG-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.91
Rot. Bonds5

About 2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide

2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide (PubChem CID 54580510) has the molecular formula C26H21N5S and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide.

Molecular Properties

Compound Name2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide
PubChem CID54580510
Molecular FormulaC26H21N5S
Molecular Weight435.56 g/mol
Exact Mass435.15
IUPAC Name2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide
SMILESCc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C26H21N5S/c1-18-7-5-11-24(28-18)26-22(19-12-13-23-20(15-19)8-6-14-27-23)16-31(30-26)17-25(32)29-21-9-3-2-4-10-21/h2-16H,17H2,1H3,(H,29,32)
InChIKeySCJCWFVWRBXJNG-UHFFFAOYSA-N
XLogP5.91
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide?
The IUPAC name of 2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide (CID 54580510) is 2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide.
What is the SMILES notation for 2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide?
The canonical SMILES for 2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide is Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1.
What is the InChIKey of 2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide?
The InChIKey is SCJCWFVWRBXJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5S/c1-18-7-5-11-24(28-18)26-22(19-12-13-23-20(15-19)8-6-14-27-23)16-31(30-26)17-25(32)29-21-9-3-2-4-10-21/h2-16H,17H2,1H3,(H,29,32).
What are the key properties of 2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide?
2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide has a molecular weight of 435.56 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide is sourced from PubChem (CID 54580510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).