[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

ethane;2-naphthalen-2-yl-1H-imidazole
CID 145111016
(4-chloro-2-fluoro-5-methoxyphenyl)-[2-(1H-imidazol-2-yl)-5-pyridazin-4-ylthiophen-3-yl]methanol
CID 90320768
2-(1H-imidazol-2-yl)-2-naphthalen-2-ylethanamine
CID 116834920
2-(1H-imidazol-2-yl)-2-naphthalen-2-yl-1-piperazin-1-ylethanone
CID 146449666
[5-(2-aminopyrimidin-4-yl)-2-(1H-imidazol-2-yl)thiophen-3-yl]-(4-chlorophenyl)methanol
CID 90320728
(4-chlorophenyl)-[5-(5-fluoropyrimidin-4-yl)-2-(1H-imidazol-2-yl)thiophen-3-yl]methanol
CID 90320762
naphthalen-2-ylmethanediol
CID 22496827
naphthalen-2-yl(thieno[3,2-b]pyridin-6-yl)methanol
CID 81154098
(2-methylquinolin-6-yl)-pyridazin-4-ylmethanol
CID 105118439
naphthalen-2-yl(1,3-oxazol-4-yl)methanol
CID 44574371
anthracen-2-yl(phenyl)methanol
CID 15685338
(2-bromo-6-fluorophenyl)-naphthalen-2-ylmethanol
CID 114885765

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).