2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate

C20H22N2O4S2 — CID 8650377

IUPAC2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@H]1c1cccs1
InChIInChI=1S/C20H22N2O4S2/c1-13-17(19(23)26-11-10-24-2)18(16-5-4-12-28-16)21-20(27)22(13)14-6-8-15(25-3)9-7-14/h4-9,12,18H,10-11H2,1-3H3,(H,21,27)/t18-/m0/s1
InChIKeyMCEIIYLMZZTDNZ-SFHVURJKSA-N
MW418.54 g/mol
LogP3.66
Rot. Bonds7

About 2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8650377) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8650377
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@H]1c1cccs1
InChIInChI=1S/C20H22N2O4S2/c1-13-17(19(23)26-11-10-24-2)18(16-5-4-12-28-16)21-20(27)22(13)14-6-8-15(25-3)9-7-14/h4-9,12,18H,10-11H2,1-3H3,(H,21,27)/t18-/m0/s1
InChIKeyMCEIIYLMZZTDNZ-SFHVURJKSA-N
XLogP3.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.66
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

ethyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650259
methyl (6S)-3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 8650408
methyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650339
2-methoxyethyl 6-(2,6-difluorophenyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42995957
ethyl 6-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615283
methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354624
ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24503020
2-methoxyethyl 3-(3-chloro-4-fluorophenyl)-4-methyl-2-sulfanylidene-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42996715
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650200
3-(4-methoxyphenyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 115285697
methyl (6R)-6-(3,4-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863593
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (CID 8650377) is 2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@H]1c1cccs1.
What is the InChIKey of 2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MCEIIYLMZZTDNZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-13-17(19(23)26-11-10-24-2)18(16-5-4-12-28-16)21-20(27)22(13)14-6-8-15(25-3)9-7-14/h4-9,12,18H,10-11H2,1-3H3,(H,21,27)/t18-/m0/s1.
What are the key properties of 2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8650377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).