N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide

C24H26N4O6S3 — CID 91593544

About N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide

N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 91593544) has the molecular formula C24H26N4O6S3 and a molecular weight of 562.70 g/mol. Its IUPAC name is N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
• PubChem CID: 91593544
• Molecular Formula: C24H26N4O6S3
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.10
• IUPAC Name: N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
• SMILES: CC(C)CC(NC(=O)c1cc2sccc2s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccc[n+]([O-])c1
• InChI: InChI=1S/C24H26N4O6S3/c1-14(2)10-16(25-23(30)21-11-20-19(36-21)6-9-35-20)24(31)27-8-5-17-22(27)18(29)13-28(17)37(33,34)15-4-3-7-26(32)12-15/h3-4,6-7,9,11-12,14,16-17,22H,5,8,10,13H2,1-2H3,(H,25,30)
• InChIKey: UNXPIKOYABFYQM-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 130.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?

The IUPAC name of N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (CID 91593544) is N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide.

What is the SMILES notation for N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?

The canonical SMILES for N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is CC(C)CC(NC(=O)c1cc2sccc2s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccc[n+]([O-])c1.

What is the InChIKey of N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?

The InChIKey is UNXPIKOYABFYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S3/c1-14(2)10-16(25-23(30)21-11-20-19(36-21)6-9-35-20)24(31)27-8-5-17-22(27)18(29)13-28(17)37(33,34)15-4-3-7-26(32)12-15/h3-4,6-7,9,11-12,14,16-17,22H,5,8,10,13H2,1-2H3,(H,25,30).

What are the key properties of N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?

N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide has a molecular weight of 562.70 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is sourced from PubChem (CID 91593544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).