ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H22N2O2S — CID 155552588

IUPACethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-4-22-17(21)15-14(11-10-13-8-6-5-7-9-13)19-18(23)20-16(15)12(2)3/h5-12,14H,4H2,1-3H3,(H2,19,20,23)/b11-10+/t14-/m0/s1
InChIKeyXORHSTXBTDRMES-VNDWYCCKSA-N
MW330.45 g/mol
LogP3.02
Rot. Bonds5

About ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 155552588) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID155552588
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Nameethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-4-22-17(21)15-14(11-10-13-8-6-5-7-9-13)19-18(23)20-16(15)12(2)3/h5-12,14H,4H2,1-3H3,(H2,19,20,23)/b11-10+/t14-/m0/s1
InChIKeyXORHSTXBTDRMES-VNDWYCCKSA-N
XLogP3.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7428409
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (4S)-4-methyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 829422
ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 4921449
ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844853
ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9072056
ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10968729
ethyl 4-[2-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843104
diethyl 2-(4-chlorophenyl)-6-methyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 5379597
methyl (4S)-6-tert-butyl-4-[(E)-2-(4-methylphenyl)ethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155511027
ethyl 6-methyl-2-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyran-5-carboxylate
CID 11043911
ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7860696

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 155552588) is ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccccc1.
What is the InChIKey of ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XORHSTXBTDRMES-VNDWYCCKSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-4-22-17(21)15-14(11-10-13-8-6-5-7-9-13)19-18(23)20-16(15)12(2)3/h5-12,14H,4H2,1-3H3,(H2,19,20,23)/b11-10+/t14-/m0/s1.
What are the key properties of ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 155552588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).