N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide

C25H18N6S2 — CID 155539034

IUPACN-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
SMILESCc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2cc3cnccc3s2)n1
InChIInChI=1S/C25H18N6S2/c1-16-4-2-7-21(28-16)25-20(23-11-18-13-27-9-8-22(18)33-23)14-31(30-25)15-24(32)29-19-6-3-5-17(10-19)12-26/h2-11,13-14H,15H2,1H3,(H,29,32)
InChIKeyUWGGOJHRAMGQCH-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.84
Rot. Bonds5

About N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide

N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide (PubChem CID 155539034) has the molecular formula C25H18N6S2 and a molecular weight of 466.60 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
PubChem CID155539034
Molecular FormulaC25H18N6S2
Molecular Weight466.60 g/mol
Exact Mass466.10
IUPAC NameN-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
SMILESCc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2cc3cnccc3s2)n1
InChIInChI=1S/C25H18N6S2/c1-16-4-2-7-21(28-16)25-20(23-11-18-13-27-9-8-22(18)33-23)14-31(30-25)15-24(32)29-19-6-3-5-17(10-19)12-26/h2-11,13-14H,15H2,1H3,(H,29,32)
InChIKeyUWGGOJHRAMGQCH-UHFFFAOYSA-N
XLogP5.84
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide?
The IUPAC name of N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide (CID 155539034) is N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide is Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2cc3cnccc3s2)n1.
What is the InChIKey of N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide?
The InChIKey is UWGGOJHRAMGQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6S2/c1-16-4-2-7-21(28-16)25-20(23-11-18-13-27-9-8-22(18)33-23)14-31(30-25)15-24(32)29-19-6-3-5-17(10-19)12-26/h2-11,13-14H,15H2,1H3,(H,29,32).
What are the key properties of N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide?
N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide has a molecular weight of 466.60 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide is sourced from PubChem (CID 155539034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).