[5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone

C23H17N5OS — CID 1214684

IUPAC[5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone
SMILES[H]/N=c1/c(-c2nc3ccccc3[nH]2)cc(C(=O)c2cccs2)nn1-c1ccccc1C
InChIInChI=1S/C23H17N5OS/c1-14-7-2-5-10-19(14)28-22(24)15(23-25-16-8-3-4-9-17(16)26-23)13-18(27-28)21(29)20-11-6-12-30-20/h2-13,24H,1H3,(H,25,26)/b24-22-
InChIKeyZQUJJBJUSMVGFO-GYHWCHFESA-N
MW411.49 g/mol
LogP4.50
Rot. Bonds4

About [5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone

[5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone (PubChem CID 1214684) has the molecular formula C23H17N5OS and a molecular weight of 411.49 g/mol. Its IUPAC name is [5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone
PubChem CID1214684
Molecular FormulaC23H17N5OS
Molecular Weight411.49 g/mol
Exact Mass411.12
IUPAC Name[5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone
SMILES[H]/N=c1/c(-c2nc3ccccc3[nH]2)cc(C(=O)c2cccs2)nn1-c1ccccc1C
InChIInChI=1S/C23H17N5OS/c1-14-7-2-5-10-19(14)28-22(24)15(23-25-16-8-3-4-9-17(16)26-23)13-18(27-28)21(29)20-11-6-12-30-20/h2-13,24H,1H3,(H,25,26)/b24-22-
InChIKeyZQUJJBJUSMVGFO-GYHWCHFESA-N
XLogP4.50
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone (CID 1214684) is [5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone is [H]/N=c1/c(-c2nc3ccccc3[nH]2)cc(C(=O)c2cccs2)nn1-c1ccccc1C.
What is the InChIKey of [5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is ZQUJJBJUSMVGFO-GYHWCHFESA-N. The full InChI is InChI=1S/C23H17N5OS/c1-14-7-2-5-10-19(14)28-22(24)15(23-25-16-8-3-4-9-17(16)26-23)13-18(27-28)21(29)20-11-6-12-30-20/h2-13,24H,1H3,(H,25,26)/b24-22-.
What are the key properties of [5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone?
[5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 411.49 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1H-benzimidazol-2-yl)-6-imino-1-(2-methylphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 1214684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).