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

C17H20N2O3S — CID 7428409

IUPAC2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-12-15(16(20)22-11-10-21-2)14(19-17(23)18-12)9-8-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3,(H2,18,19,23)/b9-8+/t14-/m0/s1
InChIKeyLAJSBHAVECXRJL-VFNNOXKTSA-N
MW332.43 g/mol
LogP2.01
Rot. Bonds6

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

2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7428409) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7428409
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-12-15(16(20)22-11-10-21-2)14(19-17(23)18-12)9-8-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3,(H2,18,19,23)/b9-8+/t14-/m0/s1
InChIKeyLAJSBHAVECXRJL-VFNNOXKTSA-N
XLogP2.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 838332
2-methoxyethyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411085
ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155552588
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
2-methoxyethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7959814
3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 4-(4-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 155366636
2-methoxyethyl (4S)-4-(2,3-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7323913
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041
2-methoxyethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7164295
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
2-methoxyethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414630
2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872041

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7428409) is 2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=S)N[C@H]1/C=C/c1ccccc1.
What is the InChIKey of 2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LAJSBHAVECXRJL-VFNNOXKTSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-15(16(20)22-11-10-21-2)14(19-17(23)18-12)9-8-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3,(H2,18,19,23)/b9-8+/t14-/m0/s1.
What are the key properties of 2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S)-6-methyl-4-[(E)-2-phenylethenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7428409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).