N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

C30H28N6O2S — CID 58540391

About N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 58540391) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 58540391
• Molecular Formula: C30H28N6O2S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.20
• IUPAC Name: N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3ccccc3s2)cccc1-c1cc(Nc2ccc(C3CCCN3C)cn2)c(=O)[nH]n1
• InChI: InChI=1S/C30H28N6O2S/c1-18-21(8-5-9-22(18)33-30(38)27-15-19-7-3-4-11-26(19)39-27)23-16-24(29(37)35-34-23)32-28-13-12-20(17-31-28)25-10-6-14-36(25)2/h3-5,7-9,11-13,15-17,25H,6,10,14H2,1-2H3,(H,33,38)(H,35,37)(H,31,32,34)
• InChIKey: JRWYTBUKYVBDFE-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 58540391) is N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3ccccc3s2)cccc1-c1cc(Nc2ccc(C3CCCN3C)cn2)c(=O)[nH]n1.

What is the InChIKey of N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is JRWYTBUKYVBDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-18-21(8-5-9-22(18)33-30(38)27-15-19-7-3-4-11-26(19)39-27)23-16-24(29(37)35-34-23)32-28-13-12-20(17-31-28)25-10-6-14-36(25)2/h3-5,7-9,11-13,15-17,25H,6,10,14H2,1-2H3,(H,33,38)(H,35,37)(H,31,32,34).

What are the key properties of N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide?

N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58540391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).