6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid

C23H25N3O6S — CID 89423442

About 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid

6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid (PubChem CID 89423442) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
• PubChem CID: 89423442
• Molecular Formula: C23H25N3O6S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.15
• IUPAC Name: 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
• SMILES: CC1C(O)C(C(=O)O)OC(N2C(=S)OC(C)(C)c3cc(-c4ccc(C#N)n4C)ccc32)C1O
• InChI: InChI=1S/C23H25N3O6S/c1-11-17(27)19(21(29)30)31-20(18(11)28)26-16-7-5-12(15-8-6-13(10-24)25(15)4)9-14(16)23(2,3)32-22(26)33/h5-9,11,17-20,27-28H,1-4H3,(H,29,30)
• InChIKey: BEASHGJBXVJNPC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?

The IUPAC name of 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid (CID 89423442) is 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid.

What is the SMILES notation for 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?

The canonical SMILES for 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid is CC1C(O)C(C(=O)O)OC(N2C(=S)OC(C)(C)c3cc(-c4ccc(C#N)n4C)ccc32)C1O.

What is the InChIKey of 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?

The InChIKey is BEASHGJBXVJNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-11-17(27)19(21(29)30)31-20(18(11)28)26-16-7-5-12(15-8-6-13(10-24)25(15)4)9-14(16)23(2,3)32-22(26)33/h5-9,11,17-20,27-28H,1-4H3,(H,29,30).

What are the key properties of 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid?

6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(5-cyano-1-methylpyrrol-2-yl)-4,4-dimethyl-2-sulfanylidene-3,1-benzoxazin-1-yl]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid is sourced from PubChem (CID 89423442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).