ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C23H25N3O4S — CID 124531650

IUPACethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1ccccc1OC
InChIInChI=1S/C23H25N3O4S/c1-4-30-22(28)20-15(2)24-23(26-21(20)17-12-8-9-13-18(17)29-3)31-14-19(27)25-16-10-6-5-7-11-16/h5-13,21H,4,14H2,1-3H3,(H,24,26)(H,25,27)/t21-/m0/s1
InChIKeyXEMDLGGLCAORMO-NRFANRHFSA-N
MW439.54 g/mol
LogP3.90
Rot. Bonds7

About ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 124531650) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID124531650
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1ccccc1OC
InChIInChI=1S/C23H25N3O4S/c1-4-30-22(28)20-15(2)24-23(26-21(20)17-12-8-9-13-18(17)29-3)31-14-19(27)25-16-10-6-5-7-11-16/h5-13,21H,4,14H2,1-3H3,(H,24,26)(H,25,27)/t21-/m0/s1
InChIKeyXEMDLGGLCAORMO-NRFANRHFSA-N
XLogP3.90
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531653
ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126343964
ethyl (4S)-6-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 126343024
ethyl (4R)-4-(4-ethoxyphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531611
ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 98004928
ethyl 4-(2,3-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 4648481
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769554
ethyl 4-(2,4-dimethoxyphenyl)-2-[2-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 171906033
ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-ethoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126342932
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
(4R)-2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-dimethoxyphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 126344013
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 124531650) is ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1ccccc1OC.
What is the InChIKey of ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XEMDLGGLCAORMO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-4-30-22(28)20-15(2)24-23(26-21(20)17-12-8-9-13-18(17)29-3)31-14-19(27)25-16-10-6-5-7-11-16/h5-13,21H,4,14H2,1-3H3,(H,24,26)(H,25,27)/t21-/m0/s1.
What are the key properties of ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 124531650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).