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

C25H30N4O6S2 — CID 91495182

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

N-[3-cyclohexyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide (PubChem CID 91495182) has the molecular formula C25H30N4O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[3-cyclohexyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-cyclohexyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide
• PubChem CID: 91495182
• Molecular Formula: C25H30N4O6S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.16
• IUPAC Name: N-[3-cyclohexyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide
• SMILES: O=C(NC(CC1CCCCC1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-])c1ccsc1
• InChI: InChI=1S/C25H30N4O6S2/c30-21-15-29(37(34,35)22-8-4-5-11-28(22)33)20-9-12-27(23(20)21)25(32)19(14-17-6-2-1-3-7-17)26-24(31)18-10-13-36-16-18/h4-5,8,10-11,13,16-17,19-20,23H,1-3,6-7,9,12,14-15H2,(H,26,31)
• InChIKey: OUGNFTRTVWITRG-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 130.80 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	546.67
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-cyclohexyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide?

The IUPAC name of N-[3-cyclohexyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide (CID 91495182) is N-[3-cyclohexyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide.

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

The canonical SMILES for N-[3-cyclohexyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide is O=C(NC(CC1CCCCC1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-])c1ccsc1.

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

The InChIKey is OUGNFTRTVWITRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S2/c30-21-15-29(37(34,35)22-8-4-5-11-28(22)33)20-9-12-27(23(20)21)25(32)19(14-17-6-2-1-3-7-17)26-24(31)18-10-13-36-16-18/h4-5,8,10-11,13,16-17,19-20,23H,1-3,6-7,9,12,14-15H2,(H,26,31).

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

N-[3-cyclohexyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclohexyl-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 91495182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).