[5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone

C23H17N5O2S — CID 1214685

IUPAC[5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone
SMILES[H]/N=c1/c(-c2nc3ccccc3[nH]2)cc(C(=O)c2cccs2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C23H17N5O2S/c1-30-15-10-8-14(9-11-15)28-22(24)16(23-25-17-5-2-3-6-18(17)26-23)13-19(27-28)21(29)20-7-4-12-31-20/h2-13,24H,1H3,(H,25,26)/b24-22-
InChIKeyIQEPIQZUAYUFOR-GYHWCHFESA-N
MW427.49 g/mol
LogP4.20
Rot. Bonds5

About [5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone

[5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone (PubChem CID 1214685) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is [5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone
PubChem CID1214685
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC Name[5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone
SMILES[H]/N=c1/c(-c2nc3ccccc3[nH]2)cc(C(=O)c2cccs2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C23H17N5O2S/c1-30-15-10-8-14(9-11-15)28-22(24)16(23-25-17-5-2-3-6-18(17)26-23)13-19(27-28)21(29)20-7-4-12-31-20/h2-13,24H,1H3,(H,25,26)/b24-22-
InChIKeyIQEPIQZUAYUFOR-GYHWCHFESA-N
XLogP4.20
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone (CID 1214685) is [5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone is [H]/N=c1/c(-c2nc3ccccc3[nH]2)cc(C(=O)c2cccs2)nn1-c1ccc(OC)cc1.
What is the InChIKey of [5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is IQEPIQZUAYUFOR-GYHWCHFESA-N. The full InChI is InChI=1S/C23H17N5O2S/c1-30-15-10-8-14(9-11-15)28-22(24)16(23-25-17-5-2-3-6-18(17)26-23)13-19(27-28)21(29)20-7-4-12-31-20/h2-13,24H,1H3,(H,25,26)/b24-22-.
What are the key properties of [5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone?
[5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 427.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1H-benzimidazol-2-yl)-6-imino-1-(4-methoxyphenyl)pyridazin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 1214685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).