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

C28H30N4O6S2 — CID 68891464

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

N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-4-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide (PubChem CID 68891464) has the molecular formula C28H30N4O6S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-4-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-4-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide
• PubChem CID: 68891464
• Molecular Formula: C28H30N4O6S2
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.16
• IUPAC Name: N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-4-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cc[n+]([O-])cc1
• InChI: InChI=1S/C28H30N4O6S2/c1-18(2)16-21(29-27(34)25-9-8-24(39-25)19-6-4-3-5-7-19)28(35)31-15-12-22-26(31)23(33)17-32(22)40(37,38)20-10-13-30(36)14-11-20/h3-11,13-14,18,21-22,26H,12,15-17H2,1-2H3,(H,29,34)
• InChIKey: AUTUCKNWACXNBE-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 130.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	2.44
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-[4-methyl-1-[4-(1-oxidopyridin-1-ium-4-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide?

The IUPAC name of N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-4-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide (CID 68891464) is N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-4-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide.

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

The canonical SMILES for N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-4-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide is CC(C)CC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cc[n+]([O-])cc1.

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

The InChIKey is AUTUCKNWACXNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S2/c1-18(2)16-21(29-27(34)25-9-8-24(39-25)19-6-4-3-5-7-19)28(35)31-15-12-22-26(31)23(33)17-32(22)40(37,38)20-10-13-30(36)14-11-20/h3-11,13-14,18,21-22,26H,12,15-17H2,1-2H3,(H,29,34).

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

N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-4-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide has a molecular weight of 582.70 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-4-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 68891464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).