2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide

C21H19N3OS2 — CID 1002423

IUPAC2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C21H19N3OS2/c1-14(2)23-20(25)13-27-21-17(12-22)16(15-7-4-3-5-8-15)11-18(24-21)19-9-6-10-26-19/h3-11,14H,13H2,1-2H3,(H,23,25)
InChIKeyQEKMLMMPLXJHEL-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.97
Rot. Bonds6

About 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide

2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 1002423) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide
PubChem CID1002423
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C21H19N3OS2/c1-14(2)23-20(25)13-27-21-17(12-22)16(15-7-4-3-5-8-15)11-18(24-21)19-9-6-10-26-19/h3-11,14H,13H2,1-2H3,(H,23,25)
InChIKeyQEKMLMMPLXJHEL-UHFFFAOYSA-N
XLogP4.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide (CID 1002423) is 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is QEKMLMMPLXJHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-14(2)23-20(25)13-27-21-17(12-22)16(15-7-4-3-5-8-15)11-18(24-21)19-9-6-10-26-19/h3-11,14H,13H2,1-2H3,(H,23,25).
What are the key properties of 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide?
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 393.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 1002423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).