4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine

C23H15N5S — CID 158208969

IUPAC4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine
SMILES[C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1Cc1ccc2ccccc2c1
InChIInChI=1S/C23H15N5S/c1-24-20-19(13-15-6-7-16-4-2-3-5-17(16)12-15)22(23-25-10-11-26-23)29-21(20)18-8-9-27-28-14-18/h2-12,14H,13H2,(H,25,26)
InChIKeySFJIHPKWTKZMIX-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.89
Rot. Bonds4

About 4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine

4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine (PubChem CID 158208969) has the molecular formula C23H15N5S and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine.

Molecular Properties

Compound Name4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine
PubChem CID158208969
Molecular FormulaC23H15N5S
Molecular Weight393.48 g/mol
Exact Mass393.10
IUPAC Name4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine
SMILES[C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1Cc1ccc2ccccc2c1
InChIInChI=1S/C23H15N5S/c1-24-20-19(13-15-6-7-16-4-2-3-5-17(16)12-15)22(23-25-10-11-26-23)29-21(20)18-8-9-27-28-14-18/h2-12,14H,13H2,(H,25,26)
InChIKeySFJIHPKWTKZMIX-UHFFFAOYSA-N
XLogP5.89
TPSA58.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(1H-imidazol-5-yl)-4-thiophen-3-ylisoquinolin-1-amine
CID 44528756
US11459321, Example 20
CID 138571500
2-(2,3-difluorophenyl)-5-[(4-thiophen-3-ylphenyl)methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
CID 91555569
5-[7-fluoro-4-[8-(5-methylthiophen-2-yl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1,2-dihydrophthalazin-6-yl]-N,N-dimethylpyridin-3-amine
CID 145037015
5-naphthalen-2-yl-2-(thiophen-2-ylmethyl)-1H-imidazole
CID 71061705
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(2-naphthyl)-1,2,4-triazin-3-amine
CID 56721680
3-naphthalen-1-yl-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 132453845
4-[2-(4-methylthiophen-2-yl)-4-naphthalen-2-yl-1H-imidazol-5-yl]pyridine
CID 18771466
4-[2-(4-methylthiophen-2-yl)-5-naphthalen-1-yl-1H-imidazol-4-yl]pyridine
CID 18771492
2-naphthalen-2-yl-6-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
CID 23025892
2-(5-methylthiophen-2-yl)-6-naphthalen-1-yl-1H-imidazo[4,5-b]pyridine
CID 23026115
4-(2-naphthylmethyl)-2-pyridazin-4-yl-5-(4H-1,2,4-triazol-3-yl)thiophene-3-carbonitrile
CID 66749158

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine?
The IUPAC name of 4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine (CID 158208969) is 4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine.
What is the SMILES notation for 4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine?
The canonical SMILES for 4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine is [C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine?
The InChIKey is SFJIHPKWTKZMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5S/c1-24-20-19(13-15-6-7-16-4-2-3-5-17(16)12-15)22(23-25-10-11-26-23)29-21(20)18-8-9-27-28-14-18/h2-12,14H,13H2,(H,25,26).
What are the key properties of 4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine?
4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine has a molecular weight of 393.48 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine is sourced from PubChem (CID 158208969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).