2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid

C24H20N4O2S — CID 53270242

IUPAC2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESCC(C)c1ccc(-c2c(C#N)c(N)nc(SC(C(=O)O)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C24H20N4O2S/c1-14(2)15-8-10-16(11-9-15)20-18(12-25)22(27)28-23(19(20)13-26)31-21(24(29)30)17-6-4-3-5-7-17/h3-11,14,21H,1-2H3,(H2,27,28)(H,29,30)
InChIKeyGUXGLSFKXLRSDO-UHFFFAOYSA-N
MW428.52 g/mol
LogP5.12
Rot. Bonds6

About 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 53270242) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID53270242
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESCC(C)c1ccc(-c2c(C#N)c(N)nc(SC(C(=O)O)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C24H20N4O2S/c1-14(2)15-8-10-16(11-9-15)20-18(12-25)22(27)28-23(19(20)13-26)31-21(24(29)30)17-6-4-3-5-7-17/h3-11,14,21H,1-2H3,(H2,27,28)(H,29,30)
InChIKeyGUXGLSFKXLRSDO-UHFFFAOYSA-N
XLogP5.12
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 58739814
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270249
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269805
methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate
CID 135980955
2-amino-6-methylsulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 760984
2-amino-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58739611
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-benzyl-2-phenylacetamide
CID 58739847
2-amino-4-(4-chlorophenyl)-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739468
2-amino-6-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 23802541
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 23970597
2-amino-4-(4-nitrosophenyl)-6-(2-oxo-1-phenylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 142055117
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
CID 23998214

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 53270242) is 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is CC(C)c1ccc(-c2c(C#N)c(N)nc(SC(C(=O)O)c3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is GUXGLSFKXLRSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-14(2)15-8-10-16(11-9-15)20-18(12-25)22(27)28-23(19(20)13-26)31-21(24(29)30)17-6-4-3-5-7-17/h3-11,14,21H,1-2H3,(H2,27,28)(H,29,30).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 428.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 53270242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).