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

C20H20N4O4S — CID 159112087

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

3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (PubChem CID 159112087) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

Molecular Properties

• Compound Name: 3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• PubChem CID: 159112087
• Molecular Formula: C20H20N4O4S
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.12
• IUPAC Name: 3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• SMILES: CC#CCC1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C#N)c2)S(=O)(=O)N1
• InChI: InChI=1S/C20H20N4O4S/c1-4-5-6-16-12-28-19-17(29(26,27)23-16)11-24(3)18(19)20(25)22-15-8-7-13(2)14(9-15)10-21/h7-9,11,16,23H,6,12H2,1-3H3,(H,22,25)
• InChIKey: PCMVFQOYLPWOGG-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 113.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (CID 159112087) is 3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-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 3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The canonical SMILES for 3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is CC#CCC1COc2c(cn(C)c2C(=O)Nc2ccc(C)c(C#N)c2)S(=O)(=O)N1.

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

The InChIKey is PCMVFQOYLPWOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-4-5-6-16-12-28-19-17(29(26,27)23-16)11-24(3)18(19)20(25)22-15-8-7-13(2)14(9-15)10-21/h7-9,11,16,23H,6,12H2,1-3H3,(H,22,25).

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

3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-N-(3-cyano-4-methylphenyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is sourced from PubChem (CID 159112087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).