N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide

C27H22FN5O2S — CID 55413933

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 55413933) has the molecular formula C27H22FN5O2S and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
• PubChem CID: 55413933
• Molecular Formula: C27H22FN5O2S
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.15
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
• SMILES: Cc1cc(=O)c(C(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)nn1-c1ccccc1F
• InChI: InChI=1S/C27H22FN5O2S/c1-15-14-21(34)24(32-33(15)20-12-6-3-9-17(20)28)26(35)31-27-23(16-8-2-7-13-22(16)36-27)25-29-18-10-4-5-11-19(18)30-25/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,29,30)(H,31,35)
• InChIKey: BTKBAUZNVZLZAA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide (CID 55413933) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)nn1-c1ccccc1F.

What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?

The InChIKey is BTKBAUZNVZLZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2S/c1-15-14-21(34)24(32-33(15)20-12-6-3-9-17(20)28)26(35)31-27-23(16-8-2-7-13-22(16)36-27)25-29-18-10-4-5-11-19(18)30-25/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,29,30)(H,31,35).

What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 55413933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).