benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H28N2O3S — CID 87599268

IUPACbenzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(CCC2=C(C(=O)OCc3ccccc3)C(c3ccc(C)cc3)NC(=S)N2)c1
InChIInChI=1S/C28H28N2O3S/c1-19-11-14-22(15-12-19)26-25(27(31)33-18-21-7-4-3-5-8-21)24(29-28(34)30-26)16-13-20-9-6-10-23(17-20)32-2/h3-12,14-15,17,26H,13,16,18H2,1-2H3,(H2,29,30,34)
InChIKeyIZCNVJMUGAUVCJ-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.15
Rot. Bonds8

About benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 87599268) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID87599268
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Namebenzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(CCC2=C(C(=O)OCc3ccccc3)C(c3ccc(C)cc3)NC(=S)N2)c1
InChIInChI=1S/C28H28N2O3S/c1-19-11-14-22(15-12-19)26-25(27(31)33-18-21-7-4-3-5-8-21)24(29-28(34)30-26)16-13-20-9-6-10-23(17-20)32-2/h3-12,14-15,17,26H,13,16,18H2,1-2H3,(H2,29,30,34)
InChIKeyIZCNVJMUGAUVCJ-UHFFFAOYSA-N
XLogP5.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

(3-fluorophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68848711
(3-fluorophenyl)methyl 4-(4-fluorophenyl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68849426
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596
benzyl 4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4094511
benzyl (4R)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1303080
benzyl 4-(3-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23966172
benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470
benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 154072619
(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143760010
benzyl (4R)-6-methyl-4-(4-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414774
benzyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 118642380
benzyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123805

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 87599268) is benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(CCC2=C(C(=O)OCc3ccccc3)C(c3ccc(C)cc3)NC(=S)N2)c1.
What is the InChIKey of benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IZCNVJMUGAUVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-19-11-14-22(15-12-19)26-25(27(31)33-18-21-7-4-3-5-8-21)24(29-28(34)30-26)16-13-20-9-6-10-23(17-20)32-2/h3-12,14-15,17,26H,13,16,18H2,1-2H3,(H2,29,30,34).
What are the key properties of benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 87599268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).