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

C23H18N4O2S — CID 53270249

IUPAC2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SC(C(=O)O)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C23H18N4O2S/c1-2-14-8-10-15(11-9-14)19-17(12-24)21(26)27-22(18(19)13-25)30-20(23(28)29)16-6-4-3-5-7-16/h3-11,20H,2H2,1H3,(H2,26,27)(H,28,29)
InChIKeyRLHYTYBGICISHF-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.55
Rot. Bonds6

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

2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 53270249) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID53270249
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESCCc1ccc(-c2c(C#N)c(N)nc(SC(C(=O)O)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C23H18N4O2S/c1-2-14-8-10-15(11-9-14)19-17(12-24)21(26)27-22(18(19)13-25)30-20(23(28)29)16-6-4-3-5-7-16/h3-11,20H,2H2,1H3,(H2,26,27)(H,28,29)
InChIKeyRLHYTYBGICISHF-UHFFFAOYSA-N
XLogP4.55
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270242
2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 58739814
methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate
CID 135980955
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53270244
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-benzyl-2-phenylacetamide
CID 58739847
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269805
2-amino-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58739611
2-amino-4-(4-chlorophenyl)-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739468
2-amino-6-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(4-ethylphenyl)pyridine-3,5-dicarbonitrile
CID 23773410
3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid
CID 23743386
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide
CID 23886461
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide
CID 23998210

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 53270249) is 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is CCc1ccc(-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-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is RLHYTYBGICISHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-2-14-8-10-15(11-9-14)19-17(12-24)21(26)27-22(18(19)13-25)30-20(23(28)29)16-6-4-3-5-7-16/h3-11,20H,2H2,1H3,(H2,26,27)(H,28,29).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 414.49 g/mol, XLogP of 4.55, 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-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 53270249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).