methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

C15H16N2O3S — CID 761584

IUPACmethyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C15H16N2O3S/c1-9-12(14(19)20-3)13(11-7-5-4-6-8-11)17(10(2)18)15(21)16-9/h4-8,13H,1-3H3,(H,16,21)/t13-/m0/s1
InChIKeyKDOGXAUFFUFBSX-ZDUSSCGKSA-N
MW304.37 g/mol
LogP1.91
Rot. Bonds2

About methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 761584) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
PubChem CID761584
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C15H16N2O3S/c1-9-12(14(19)20-3)13(11-7-5-4-6-8-11)17(10(2)18)15(21)16-9/h4-8,13H,1-3H3,(H,16,21)/t13-/m0/s1
InChIKeyKDOGXAUFFUFBSX-ZDUSSCGKSA-N
XLogP1.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.91
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 3-acetyl-6-methyl-4-(4-methylphenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 4640872
3,5-diacetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-one
CID 21306638
ethyl 3-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 2853358
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 124527865
methyl 7-methyl-5-phenyl-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
CID 70354637
ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 2807463
methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 15435251
methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3585513
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
methyl 2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridin-3-ide-5-carboxylate;yttrium
CID 59920112
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (CID 761584) is methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N(C(C)=O)[C@H]1c1ccccc1.
What is the InChIKey of methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is KDOGXAUFFUFBSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-12(14(19)20-3)13(11-7-5-4-6-8-11)17(10(2)18)15(21)16-9/h4-8,13H,1-3H3,(H,16,21)/t13-/m0/s1.
What are the key properties of methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 761584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).