N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide

C26H28N4O5S2 — CID 91045704

About N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide

N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 91045704) has the molecular formula C26H28N4O5S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 91045704
• Molecular Formula: C26H28N4O5S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.15
• IUPAC Name: N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C26H28N4O5S2/c1-16(2)12-19(28-25(32)23-13-17-6-3-4-8-22(17)36-23)26(33)29-11-9-20-24(29)21(31)15-30(20)37(34,35)18-7-5-10-27-14-18/h3-8,10,13-14,16,19-20,24H,9,11-12,15H2,1-2H3,(H,28,32)
• InChIKey: KOWYSMQFGGJPRK-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide (CID 91045704) is N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccnc1.

What is the InChIKey of N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is KOWYSMQFGGJPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S2/c1-16(2)12-19(28-25(32)23-13-17-6-3-4-8-22(17)36-23)26(33)29-11-9-20-24(29)21(31)15-30(20)37(34,35)18-7-5-10-27-14-18/h3-8,10,13-14,16,19-20,24H,9,11-12,15H2,1-2H3,(H,28,32).

What are the key properties of N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide?

N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91045704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).