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

C19H19N3O6S — CID 8652190

IUPAC2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H19N3O6S/c1-11-16(18(23)27-10-9-26-2)17(21-19(29)20-11)15-8-7-14(28-15)12-3-5-13(6-4-12)22(24)25/h3-8,17H,9-10H2,1-2H3,(H2,20,21,29)/t17-/m1/s1
InChIKeyMBGDDHNOIYXTDI-QGZVFWFLSA-N
MW417.44 g/mol
LogP2.84
Rot. Bonds7

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

2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8652190) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8652190
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H19N3O6S/c1-11-16(18(23)27-10-9-26-2)17(21-19(29)20-11)15-8-7-14(28-15)12-3-5-13(6-4-12)22(24)25/h3-8,17H,9-10H2,1-2H3,(H2,20,21,29)/t17-/m1/s1
InChIKeyMBGDDHNOIYXTDI-QGZVFWFLSA-N
XLogP2.84
TPSA115.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652183
ethyl (4S)-4-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651673
bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257538
methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651789
methyl (4S)-4-[5-(4-cyanophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1446143
methyl (4R)-4-[5-(4-cyanophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1446146
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
bis(2-methoxyethyl) 2,6-dimethyl-4-[5-(4-sulfamoylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4271745
diethyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1345915
2-methoxyethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7164295
tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7860420
2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652208

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8652190) is 2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MBGDDHNOIYXTDI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-11-16(18(23)27-10-9-26-2)17(21-19(29)20-11)15-8-7-14(28-15)12-3-5-13(6-4-12)22(24)25/h3-8,17H,9-10H2,1-2H3,(H2,20,21,29)/t17-/m1/s1.
What are the key properties of 2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8652190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).