[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol

C23H15N5OS — CID 157415519

IUPAC[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol
SMILES[C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1C(O)c1ccc2ccccc2c1
InChIInChI=1S/C23H15N5OS/c1-24-19-18(20(29)16-7-6-14-4-2-3-5-15(14)12-16)22(23-25-10-11-26-23)30-21(19)17-8-9-27-28-13-17/h2-13,20,29H,(H,25,26)
InChIKeyFFYSWJXBAAOPIB-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.38
Rot. Bonds4

About [2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol

[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol (PubChem CID 157415519) has the molecular formula C23H15N5OS and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol.

Molecular Properties

Compound Name[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol
PubChem CID157415519
Molecular FormulaC23H15N5OS
Molecular Weight409.47 g/mol
Exact Mass409.10
IUPAC Name[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol
SMILES[C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1C(O)c1ccc2ccccc2c1
InChIInChI=1S/C23H15N5OS/c1-24-19-18(20(29)16-7-6-14-4-2-3-5-15(14)12-16)22(23-25-10-11-26-23)30-21(19)17-8-9-27-28-13-17/h2-13,20,29H,(H,25,26)
InChIKeyFFYSWJXBAAOPIB-UHFFFAOYSA-N
XLogP5.38
TPSA79.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoronaphthalen-1-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
CID 90320778
(3-fluoronaphthalen-2-yl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
CID 90320791
4-[hydroxy(naphthalen-2-yl)methyl]-2-pyridazin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 68095506
naphthalen-2-yl-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol
CID 68095649
[4-isocyano-5-pyridazin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-naphthalen-2-ylmethanol
CID 88589339
(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol
CID 90320736
(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol
CID 90320748
(R)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol
CID 90320761
[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol
CID 90320782
4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine
CID 158208969

Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol?
The IUPAC name of [2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol (CID 157415519) is [2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol.
What is the SMILES notation for [2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol?
The canonical SMILES for [2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol is [C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1C(O)c1ccc2ccccc2c1.
What is the InChIKey of [2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol?
The InChIKey is FFYSWJXBAAOPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5OS/c1-24-19-18(20(29)16-7-6-14-4-2-3-5-15(14)12-16)22(23-25-10-11-26-23)30-21(19)17-8-9-27-28-13-17/h2-13,20,29H,(H,25,26).
What are the key properties of [2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol?
[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol has a molecular weight of 409.47 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol is sourced from PubChem (CID 157415519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).