methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate

C19H14ClFN2O3S — CID 11936322

IUPACmethyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(c2ccccc2F)NC(=S)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H14ClFN2O3S/c1-26-18(25)17(24)14-15(10-6-2-4-8-12(10)20)22-19(27)23-16(14)11-7-3-5-9-13(11)21/h2-9,15H,1H3,(H2,22,23,27)/t15-/m1/s1
InChIKeyAMVZTMLNKSBLFY-OAHLLOKOSA-N
MW404.85 g/mol
LogP3.15
Rot. Bonds4

About methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate

methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate (PubChem CID 11936322) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
PubChem CID11936322
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC Namemethyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(c2ccccc2F)NC(=S)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H14ClFN2O3S/c1-26-18(25)17(24)14-15(10-6-2-4-8-12(10)20)22-19(27)23-16(14)11-7-3-5-9-13(11)21/h2-9,15H,1H3,(H2,22,23,27)/t15-/m1/s1
InChIKeyAMVZTMLNKSBLFY-OAHLLOKOSA-N
XLogP3.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9072113
methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9071509
methyl 2-[(4S)-4-(2,4-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9071513
methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4244990
methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242331
ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40699298
1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651923
4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 45112483
N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 177465049
4-(2,4-dichlorophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16896433
4-(2-chlorophenyl)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874495
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate (CID 11936322) is methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate is COC(=O)C(=O)C1=C(c2ccccc2F)NC(=S)N[C@@H]1c1ccccc1Cl.
What is the InChIKey of methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The InChIKey is AMVZTMLNKSBLFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S/c1-26-18(25)17(24)14-15(10-6-2-4-8-12(10)20)22-19(27)23-16(14)11-7-3-5-9-13(11)21/h2-9,15H,1H3,(H2,22,23,27)/t15-/m1/s1.
What are the key properties of methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate has a molecular weight of 404.85 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate is sourced from PubChem (CID 11936322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).