6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile

C23H15ClN4O2S — CID 58097240

IUPAC6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(Cl)nc(SCc2cccc(C#N)c2)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C23H15ClN4O2S/c1-27-21-20(17-5-7-18(8-6-17)30-10-9-29)19(13-26)23(28-22(21)24)31-14-16-4-2-3-15(11-16)12-25/h2-8,11,29H,9-10,14H2
InChIKeyQJACXXUXLCYILE-UHFFFAOYSA-N
MW446.92 g/mol
LogP5.36
Rot. Bonds7

About 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile

6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58097240) has the molecular formula C23H15ClN4O2S and a molecular weight of 446.92 g/mol. Its IUPAC name is 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
PubChem CID58097240
Molecular FormulaC23H15ClN4O2S
Molecular Weight446.92 g/mol
Exact Mass446.06
IUPAC Name6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(Cl)nc(SCc2cccc(C#N)c2)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C23H15ClN4O2S/c1-27-21-20(17-5-7-18(8-6-17)30-10-9-29)19(13-26)23(28-22(21)24)31-14-16-4-2-3-15(11-16)12-25/h2-8,11,29H,9-10,14H2
InChIKeyQJACXXUXLCYILE-UHFFFAOYSA-N
XLogP5.36
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.92
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?
The IUPAC name of 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (CID 58097240) is 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(Cl)nc(SCc2cccc(C#N)c2)c(C#N)c1-c1ccc(OCCO)cc1.
What is the InChIKey of 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?
The InChIKey is QJACXXUXLCYILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O2S/c1-27-21-20(17-5-7-18(8-6-17)30-10-9-29)19(13-26)23(28-22(21)24)31-14-16-4-2-3-15(11-16)12-25/h2-8,11,29H,9-10,14H2.
What are the key properties of 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?
6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 446.92 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58097240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).