ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C19H22N2O6S — CID 1036963

IUPACethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC(C)=O)=N[C@H]1c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C19H22N2O6S/c1-6-26-18(24)16-10(2)20-19(28-12(4)23)21-17(16)13-7-8-14(27-11(3)22)15(9-13)25-5/h7-9,17H,6H2,1-5H3,(H,20,21)/t17-/m0/s1
InChIKeyWJKKGANSDWUKQR-KRWDZBQOSA-N
MW406.46 g/mol
LogP2.74
Rot. Bonds5

About ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 1036963) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID1036963
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC(C)=O)=N[C@H]1c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C19H22N2O6S/c1-6-26-18(24)16-10(2)20-19(28-12(4)23)21-17(16)13-7-8-14(27-11(3)22)15(9-13)25-5/h7-9,17H,6H2,1-5H3,(H,20,21)/t17-/m0/s1
InChIKeyWJKKGANSDWUKQR-KRWDZBQOSA-N
XLogP2.74
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 124531678
ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate
CID 126344019
ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
ethyl (4S)-6-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 126343024
diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257471
ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321567
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 2308009
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008
methyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 996558

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 1036963) is ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SC(C)=O)=N[C@H]1c1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WJKKGANSDWUKQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-6-26-18(24)16-10(2)20-19(28-12(4)23)21-17(16)13-7-8-14(27-11(3)22)15(9-13)25-5/h7-9,17H,6H2,1-5H3,(H,20,21)/t17-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1036963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).