(3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

C23H26N4O6S2 — CID 158947317

About (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

(3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (PubChem CID 158947317) has the molecular formula C23H26N4O6S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• PubChem CID: 158947317
• Molecular Formula: C23H26N4O6S2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.13
• IUPAC Name: (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• SMILES: C=CC1([C@@H]2COc3c(cn(C)c3C(=O)Nc3ccc(C)c(C#N)c3)S(=O)(=O)N2)CCS(=O)(=O)CC1
• InChI: InChI=1S/C23H26N4O6S2/c1-4-23(7-9-34(29,30)10-8-23)19-14-33-21-18(35(31,32)26-19)13-27(3)20(21)22(28)25-17-6-5-15(2)16(11-17)12-24/h4-6,11,13,19,26H,1,7-10,14H2,2-3H3,(H,25,28)/t19-/m0/s1
• InChIKey: VINLRUYGHIAIDY-IBGZPJMESA-N
• XLogP: 1.88
• TPSA: 147.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The IUPAC name of (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (CID 158947317) is (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

What is the SMILES notation for (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The canonical SMILES for (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is C=CC1([C@@H]2COc3c(cn(C)c3C(=O)Nc3ccc(C)c(C#N)c3)S(=O)(=O)N2)CCS(=O)(=O)CC1.

What is the InChIKey of (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The InChIKey is VINLRUYGHIAIDY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O6S2/c1-4-23(7-9-34(29,30)10-8-23)19-14-33-21-18(35(31,32)26-19)13-27(3)20(21)22(28)25-17-6-5-15(2)16(11-17)12-24/h4-6,11,13,19,26H,1,7-10,14H2,2-3H3,(H,25,28)/t19-/m0/s1.

What are the key properties of (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

(3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-cyano-4-methylphenyl)-3-(4-ethenyl-1,1-dioxothian-4-yl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is sourced from PubChem (CID 158947317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).