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

C26H26N4O6S2 — CID 91308714

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

N-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 91308714) has the molecular formula C26H26N4O6S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 91308714
• Molecular Formula: C26H26N4O6S2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CCCC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C26H26N4O6S2/c1-2-6-18(28-24(32)22-13-16-7-3-4-9-21(16)37-22)25(33)29-12-10-19-23(29)20(31)15-30(19)38(35,36)26(34)17-8-5-11-27-14-17/h3-5,7-9,11,13-14,18-19,23H,2,6,10,12,15H2,1H3,(H,28,32)
• InChIKey: QDLWMORNBGNQTA-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 133.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzothiophene-2-carboxamide (CID 91308714) is N-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzothiophene-2-carboxamide is CCCC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1.

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

The InChIKey is QDLWMORNBGNQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S2/c1-2-6-18(28-24(32)22-13-16-7-3-4-9-21(16)37-22)25(33)29-12-10-19-23(29)20(31)15-30(19)38(35,36)26(34)17-8-5-11-27-14-17/h3-5,7-9,11,13-14,18-19,23H,2,6,10,12,15H2,1H3,(H,28,32).

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

N-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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 554.65 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-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 91308714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).