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

C22H21FN2O4S — CID 39902549

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

methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 39902549) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 39902549
• Molecular Formula: C22H21FN2O4S
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.12
• IUPAC Name: methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2cccc(F)c2)NC(=S)N1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21FN2O4S/c1-3-16-19(21(26)27-2)20(13-5-4-6-14(23)11-13)24-22(30)25(16)15-7-8-17-18(12-15)29-10-9-28-17/h4-8,11-12,20H,3,9-10H2,1-2H3,(H,24,30)/t20-/m0/s1
• InChIKey: BURKHSWRFZMVNN-FQEVSTJZSA-N
• XLogP: 3.87
• 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	428.49
LogP ≤ 5	3.87
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 methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 39902549) is methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCC1=C(C(=O)OC)[C@H](c2cccc(F)c2)NC(=S)N1c1ccc2c(c1)OCCO2.

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

The InChIKey is BURKHSWRFZMVNN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-3-16-19(21(26)27-2)20(13-5-4-6-14(23)11-13)24-22(30)25(16)15-7-8-17-18(12-15)29-10-9-28-17/h4-8,11-12,20H,3,9-10H2,1-2H3,(H,24,30)/t20-/m0/s1.

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

methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-6-(3-fluorophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 39902549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).