2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile

C22H15N3O3S2 — CID 4522214

IUPAC2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile
SMILESN#CC(C#N)C(C(Sc1ccc([N+](=O)[O-])cc1)=C(O)c1ccccc1)c1cccs1
InChIInChI=1S/C22H15N3O3S2/c23-13-16(14-24)20(19-7-4-12-29-19)22(21(26)15-5-2-1-3-6-15)30-18-10-8-17(9-11-18)25(27)28/h1-12,16,20,26H
InChIKeyWLVAMRSUUDISIA-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.12
Rot. Bonds7

About 2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile

2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile (PubChem CID 4522214) has the molecular formula C22H15N3O3S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile.

Molecular Properties

Compound Name2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile
PubChem CID4522214
Molecular FormulaC22H15N3O3S2
Molecular Weight433.51 g/mol
Exact Mass433.06
IUPAC Name2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile
SMILESN#CC(C#N)C(C(Sc1ccc([N+](=O)[O-])cc1)=C(O)c1ccccc1)c1cccs1
InChIInChI=1S/C22H15N3O3S2/c23-13-16(14-24)20(19-7-4-12-29-19)22(21(26)15-5-2-1-3-6-15)30-18-10-8-17(9-11-18)25(27)28/h1-12,16,20,26H
InChIKeyWLVAMRSUUDISIA-UHFFFAOYSA-N
XLogP6.12
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile?
The IUPAC name of 2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile (CID 4522214) is 2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile.
What is the SMILES notation for 2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile?
The canonical SMILES for 2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile is N#CC(C#N)C(C(Sc1ccc([N+](=O)[O-])cc1)=C(O)c1ccccc1)c1cccs1.
What is the InChIKey of 2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile?
The InChIKey is WLVAMRSUUDISIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S2/c23-13-16(14-24)20(19-7-4-12-29-19)22(21(26)15-5-2-1-3-6-15)30-18-10-8-17(9-11-18)25(27)28/h1-12,16,20,26H.
What are the key properties of 2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile?
2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile has a molecular weight of 433.51 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile is sourced from PubChem (CID 4522214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).