N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide

C25H28N4O5S2 — CID 10186667

About N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide

N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide (PubChem CID 10186667) has the molecular formula C25H28N4O5S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide
• PubChem CID: 10186667
• Molecular Formula: C25H28N4O5S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.15
• IUPAC Name: N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide
• SMILES: CC(C)C(NC(=O)c1csc2ccccc12)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
• InChI: InChI=1S/C25H28N4O5S2/c1-16(2)23(28-24(31)18-15-35-21-10-4-3-8-17(18)21)25(32)27-19-9-7-13-29(14-20(19)30)36(33,34)22-11-5-6-12-26-22/h3-6,8,10-12,15-16,19,23H,7,9,13-14H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: VGGPVSPHBSDETL-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide (CID 10186667) is N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide is CC(C)C(NC(=O)c1csc2ccccc12)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O.

What is the InChIKey of N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide?

The InChIKey is VGGPVSPHBSDETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S2/c1-16(2)23(28-24(31)18-15-35-21-10-4-3-8-17(18)21)25(32)27-19-9-7-13-29(14-20(19)30)36(33,34)22-11-5-6-12-26-22/h3-6,8,10-12,15-16,19,23H,7,9,13-14H2,1-2H3,(H,27,32)(H,28,31).

What are the key properties of N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide?

N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 10186667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).