methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C16H18ClFN2O3S — CID 26002299

IUPACmethyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCN1C(=S)N[C@H](c2c(F)cccc2Cl)C(C(=O)OC)=C1C
InChIInChI=1S/C16H18ClFN2O3S/c1-9-12(15(21)23-3)14(13-10(17)5-4-6-11(13)18)19-16(24)20(9)7-8-22-2/h4-6,14H,7-8H2,1-3H3,(H,19,24)/t14-/m0/s1
InChIKeyHPQUAQSYEHZYPD-AWEZNQCLSA-N
MW372.85 g/mol
LogP2.80
Rot. Bonds5

About methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 26002299) has the molecular formula C16H18ClFN2O3S and a molecular weight of 372.85 g/mol. Its IUPAC name is methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID26002299
Molecular FormulaC16H18ClFN2O3S
Molecular Weight372.85 g/mol
Exact Mass372.07
IUPAC Namemethyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCN1C(=S)N[C@H](c2c(F)cccc2Cl)C(C(=O)OC)=C1C
InChIInChI=1S/C16H18ClFN2O3S/c1-9-12(15(21)23-3)14(13-10(17)5-4-6-11(13)18)19-16(24)20(9)7-8-22-2/h4-6,14H,7-8H2,1-3H3,(H,19,24)/t14-/m0/s1
InChIKeyHPQUAQSYEHZYPD-AWEZNQCLSA-N
XLogP2.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41037130
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649507
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651185
ethyl (6R)-6-(2,6-difluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448966
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087164
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087175
methyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650339
6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 43033621
methyl (6R)-6-(2,6-difluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649467
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650017
2-methoxyethyl 6-(2,6-difluorophenyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42995957
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 26002299) is methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COCCN1C(=S)N[C@H](c2c(F)cccc2Cl)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HPQUAQSYEHZYPD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18ClFN2O3S/c1-9-12(15(21)23-3)14(13-10(17)5-4-6-11(13)18)19-16(24)20(9)7-8-22-2/h4-6,14H,7-8H2,1-3H3,(H,19,24)/t14-/m0/s1.
What are the key properties of methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 372.85 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 26002299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).