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

C22H24N4O6S2 — CID 90770160

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

N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide (PubChem CID 90770160) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide
• PubChem CID: 90770160
• Molecular Formula: C22H24N4O6S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide
• SMILES: CCCC(NC(=O)c1ccsc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1
• InChI: InChI=1S/C22H24N4O6S2/c1-2-5-15(24-20(28)14-8-11-33-13-14)21(29)25-10-7-17-19(25)18(27)12-26(17)34(31,32)22(30)16-6-3-4-9-23-16/h3-4,6,8-9,11,13,15,17,19H,2,5,7,10,12H2,1H3,(H,24,28)
• InChIKey: LUKPMQGERNOWNZ-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 133.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	1.07
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-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide?

The IUPAC name of N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide (CID 90770160) is N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide.

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

The canonical SMILES for N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide is CCCC(NC(=O)c1ccsc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1.

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

The InChIKey is LUKPMQGERNOWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S2/c1-2-5-15(24-20(28)14-8-11-33-13-14)21(29)25-10-7-17-19(25)18(27)12-26(17)34(31,32)22(30)16-6-3-4-9-23-16/h3-4,6,8-9,11,13,15,17,19H,2,5,7,10,12H2,1H3,(H,24,28).

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

N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 1.07, 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-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 90770160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).