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

C23H22F2N2O5S — CID 25483841

IUPAC2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C23H22F2N2O5S/c1-13-19(22(28)32-9-8-29-2)21(20-15(24)4-3-5-16(20)25)26-23(33)27(13)14-6-7-17-18(12-14)31-11-10-30-17/h3-7,12,21H,8-11H2,1-2H3,(H,26,33)/t21-/m0/s1
InChIKeyJCUULABPESSNKL-NRFANRHFSA-N
MW476.50 g/mol
LogP3.64
Rot. Bonds6

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

2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 25483841) has the molecular formula C23H22F2N2O5S and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID25483841
Molecular FormulaC23H22F2N2O5S
Molecular Weight476.50 g/mol
Exact Mass476.12
IUPAC Name2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C23H22F2N2O5S/c1-13-19(22(28)32-9-8-29-2)21(20-15(24)4-3-5-16(20)25)26-23(33)27(13)14-6-7-17-18(12-14)31-11-10-30-17/h3-7,12,21H,8-11H2,1-2H3,(H,26,33)/t21-/m0/s1
InChIKeyJCUULABPESSNKL-NRFANRHFSA-N
XLogP3.64
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42914584
ethyl (6R)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25355214
2-methoxyethyl 6-(2,6-difluorophenyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42995957
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
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087175
ethyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650259
methyl (6S)-6-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25477031
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650200
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 17494874
methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25329913
2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 25498324
methyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650339

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 25483841) is 2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1c(F)cccc1F.
What is the InChIKey of 2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JCUULABPESSNKL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22F2N2O5S/c1-13-19(22(28)32-9-8-29-2)21(20-15(24)4-3-5-16(20)25)26-23(33)27(13)14-6-7-17-18(12-14)31-11-10-30-17/h3-7,12,21H,8-11H2,1-2H3,(H,26,33)/t21-/m0/s1.
What are the key properties of 2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25483841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).