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

C27H20N6S — CID 52920857

IUPACN-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide
SMILESCc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C27H20N6S/c1-18-5-2-9-25(30-18)27-23(20-10-11-24-21(14-20)7-4-12-29-24)16-33(32-27)17-26(34)31-22-8-3-6-19(13-22)15-28/h2-14,16H,17H2,1H3,(H,31,34)
InChIKeyGIBBPQYEWNGIBY-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.78
Rot. Bonds5

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

N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide (PubChem CID 52920857) has the molecular formula C27H20N6S and a molecular weight of 460.57 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide
PubChem CID52920857
Molecular FormulaC27H20N6S
Molecular Weight460.57 g/mol
Exact Mass460.15
IUPAC NameN-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide
SMILESCc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C27H20N6S/c1-18-5-2-9-25(30-18)27-23(20-10-11-24-21(14-20)7-4-12-29-24)16-33(32-27)17-26(34)31-22-8-3-6-19(13-22)15-28/h2-14,16H,17H2,1H3,(H,31,34)
InChIKeyGIBBPQYEWNGIBY-UHFFFAOYSA-N
XLogP5.78
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide?
The IUPAC name of N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide (CID 52920857) is N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide is Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1.
What is the InChIKey of N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide?
The InChIKey is GIBBPQYEWNGIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6S/c1-18-5-2-9-25(30-18)27-23(20-10-11-24-21(14-20)7-4-12-29-24)16-33(32-27)17-26(34)31-22-8-3-6-19(13-22)15-28/h2-14,16H,17H2,1H3,(H,31,34).
What are the key properties of N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide?
N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide has a molecular weight of 460.57 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]ethanethioamide is sourced from PubChem (CID 52920857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).