ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C23H24N2O4S — CID 25353500

About ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 25353500) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 25353500
• Molecular Formula: C23H24N2O4S
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.15
• IUPAC Name: ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(C)c1
• InChI: InChI=1S/C23H24N2O4S/c1-4-27-22(26)20-15(3)25(17-8-9-18-19(13-17)29-11-10-28-18)23(30)24-21(20)16-7-5-6-14(2)12-16/h5-9,12-13,21H,4,10-11H2,1-3H3,(H,24,30)/t21-/m1/s1
• InChIKey: ASUVVFGKIJKBPJ-OAQYLSRUSA-N
• XLogP: 4.04
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 25353500) is ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(C)c1.

What is the InChIKey of ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is ASUVVFGKIJKBPJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-4-27-22(26)20-15(3)25(17-8-9-18-19(13-17)29-11-10-28-18)23(30)24-21(20)16-7-5-6-14(2)12-16/h5-9,12-13,21H,4,10-11H2,1-3H3,(H,24,30)/t21-/m1/s1.

What are the key properties of ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25353500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).