2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H22N2O5S — CID 7411091

IUPAC2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H22N2O5S/c1-10-14(16(20)24-8-7-21-2)15(19-17(25)18-10)11-5-6-12(22-3)13(9-11)23-4/h5-6,9,15H,7-8H2,1-4H3,(H2,18,19,25)/t15-/m0/s1
InChIKeyBZROTULWFVJFJM-HNNXBMFYSA-N
MW366.44 g/mol
LogP1.69
Rot. Bonds7

About 2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7411091) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7411091
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H22N2O5S/c1-10-14(16(20)24-8-7-21-2)15(19-17(25)18-10)11-5-6-12(22-3)13(9-11)23-4/h5-6,9,15H,7-8H2,1-4H3,(H2,18,19,25)/t15-/m0/s1
InChIKeyBZROTULWFVJFJM-HNNXBMFYSA-N
XLogP1.69
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methoxyethyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872034
(4R)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 777354
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256
2-methoxyethyl (4R)-4-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26889499
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317704
2-methoxyethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7164295
2-methoxyethyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411085
(4R)-4-(4-methoxy-3-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 741497
2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872041
2-methoxyethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414630
2-methylpropyl 4-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3706480

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7411091) is 2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BZROTULWFVJFJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-10-14(16(20)24-8-7-21-2)15(19-17(25)18-10)11-5-6-12(22-3)13(9-11)23-4/h5-6,9,15H,7-8H2,1-4H3,(H2,18,19,25)/t15-/m0/s1.
What are the key properties of 2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7411091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).