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]-1-benzothiophene-3-carboxamide

C29H32N4O6S2 — CID 91209385

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]-1-benzothiophene-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]-1-benzothiophene-3-carboxamide (PubChem CID 91209385) has the molecular formula C29H32N4O6S2 and a molecular weight of 596.73 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]-1-benzothiophene-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]-1-benzothiophene-3-carboxamide
• PubChem CID: 91209385
• Molecular Formula: C29H32N4O6S2
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.18
• 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]-1-benzothiophene-3-carboxamide
• SMILES: O=C(NC(CC1CCCCC1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-])c1csc2ccccc12
• InChI: InChI=1S/C29H32N4O6S2/c34-24-17-33(41(38,39)26-12-6-7-14-32(26)37)23-13-15-31(27(23)24)29(36)22(16-19-8-2-1-3-9-19)30-28(35)21-18-40-25-11-5-4-10-20(21)25/h4-7,10-12,14,18-19,22-23,27H,1-3,8-9,13,15-17H2,(H,30,35)
• InChIKey: BZVZGSNMLFVFBU-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 130.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	2.85
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]-1-benzothiophene-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]-1-benzothiophene-3-carboxamide (CID 91209385) 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]-1-benzothiophene-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]-1-benzothiophene-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]-1-benzothiophene-3-carboxamide is O=C(NC(CC1CCCCC1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-])c1csc2ccccc12.

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]-1-benzothiophene-3-carboxamide?

The InChIKey is BZVZGSNMLFVFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S2/c34-24-17-33(41(38,39)26-12-6-7-14-32(26)37)23-13-15-31(27(23)24)29(36)22(16-19-8-2-1-3-9-19)30-28(35)21-18-40-25-11-5-4-10-20(21)25/h4-7,10-12,14,18-19,22-23,27H,1-3,8-9,13,15-17H2,(H,30,35).

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]-1-benzothiophene-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]-1-benzothiophene-3-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 2.85, 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]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 91209385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).