4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile

C23H20N4O3S — CID 59201979

IUPAC4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(NCCO)nc(Sc2ccccc2)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C23H20N4O3S/c1-25-21-20(16-7-9-17(10-8-16)30-14-13-29)19(15-24)23(27-22(21)26-11-12-28)31-18-5-3-2-4-6-18/h2-10,28-29H,11-14H2,(H,26,27)
InChIKeyHLCOJSNISGDLFZ-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.10
Rot. Bonds9

About 4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile

4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile (PubChem CID 59201979) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile
PubChem CID59201979
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(NCCO)nc(Sc2ccccc2)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C23H20N4O3S/c1-25-21-20(16-7-9-17(10-8-16)30-14-13-29)19(15-24)23(27-22(21)26-11-12-28)31-18-5-3-2-4-6-18/h2-10,28-29H,11-14H2,(H,26,27)
InChIKeyHLCOJSNISGDLFZ-UHFFFAOYSA-N
XLogP4.10
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile (CID 59201979) is 4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile is [C-]#[N+]c1c(NCCO)nc(Sc2ccccc2)c(C#N)c1-c1ccc(OCCO)cc1.
What is the InChIKey of 4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile?
The InChIKey is HLCOJSNISGDLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-25-21-20(16-7-9-17(10-8-16)30-14-13-29)19(15-24)23(27-22(21)26-11-12-28)31-18-5-3-2-4-6-18/h2-10,28-29H,11-14H2,(H,26,27).
What are the key properties of 4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile?
4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile has a molecular weight of 432.51 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethoxy)phenyl]-6-(2-hydroxyethylamino)-5-isocyano-2-phenylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 59201979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).