2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H22N2O3S — CID 7112442

IUPAC2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1C
InChIInChI=1S/C17H22N2O3S/c1-4-23-10-9-22-16(20)14-12(3)18-17(21)19-15(14)13-8-6-5-7-11(13)2/h5-8,15H,4,9-10H2,1-3H3,(H2,18,19,21)/t15-/m0/s1
InChIKeyLTZOFFUEESBHLR-HNNXBMFYSA-N
MW334.44 g/mol
LogP2.92
Rot. Bonds6

About 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7112442) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7112442
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1C
InChIInChI=1S/C17H22N2O3S/c1-4-23-10-9-22-16(20)14-12(3)18-17(21)19-15(14)13-8-6-5-7-11(13)2/h5-8,15H,4,9-10H2,1-3H3,(H2,18,19,21)/t15-/m0/s1
InChIKeyLTZOFFUEESBHLR-HNNXBMFYSA-N
XLogP2.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylsulfanylethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855209
2-ethylsulfanylethyl (4R)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7115431
2-ethylsulfanylethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111634
2-ethylsulfanylethyl (4R)-6-methyl-4-naphthalen-2-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066574
2-ethylsulfanylethyl (4S)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088756
2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2898289
2-ethylsulfanylethyl (4R)-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7117237
propyl (4S)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053037
2-ethylsulfanylethyl 4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103190
pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3090697
3-chloropropyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4302485
propyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102810

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7112442) is 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCSCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1C.
What is the InChIKey of 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LTZOFFUEESBHLR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-4-23-10-9-22-16(20)14-12(3)18-17(21)19-15(14)13-8-6-5-7-11(13)2/h5-8,15H,4,9-10H2,1-3H3,(H2,18,19,21)/t15-/m0/s1.
What are the key properties of 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7112442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).