5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride

C17H28ClN3O4S — CID 173343440

IUPAC5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride
SMILESCCOC(=O)C1=CNC(C)=C(C(=O)OC)[C@@H]1C1CCC1.CNC(N)=S.Cl
InChIInChI=1S/C15H21NO4.C2H6N2S.ClH/c1-4-20-14(17)11-8-16-9(2)12(15(18)19-3)13(11)10-6-5-7-10;1-4-2(3)5;/h8,10,13,16H,4-7H2,1-3H3;1H3,(H3,3,4,5);1H/t13-;;/m1../s1
InChIKeyKZXPLAOTLWRQEZ-FFXKMJQXSA-N
MW405.95 g/mol
LogP1.77
Rot. Bonds4

About 5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride

5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride (PubChem CID 173343440) has the molecular formula C17H28ClN3O4S and a molecular weight of 405.95 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride
PubChem CID173343440
Molecular FormulaC17H28ClN3O4S
Molecular Weight405.95 g/mol
Exact Mass405.15
IUPAC Name5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride
SMILESCCOC(=O)C1=CNC(C)=C(C(=O)OC)[C@@H]1C1CCC1.CNC(N)=S.Cl
InChIInChI=1S/C15H21NO4.C2H6N2S.ClH/c1-4-20-14(17)11-8-16-9(2)12(15(18)19-3)13(11)10-6-5-7-10;1-4-2(3)5;/h8,10,13,16H,4-7H2,1-3H3;1H3,(H3,3,4,5);1H/t13-;;/m1../s1
InChIKeyKZXPLAOTLWRQEZ-FFXKMJQXSA-N
XLogP1.77
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
The IUPAC name of 5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride (CID 173343440) is 5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride is CCOC(=O)C1=CNC(C)=C(C(=O)OC)[C@@H]1C1CCC1.CNC(N)=S.Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
The InChIKey is KZXPLAOTLWRQEZ-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H21NO4.C2H6N2S.ClH/c1-4-20-14(17)11-8-16-9(2)12(15(18)19-3)13(11)10-6-5-7-10;1-4-2(3)5;/h8,10,13,16H,4-7H2,1-3H3;1H3,(H3,3,4,5);1H/t13-;;/m1../s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride is sourced from PubChem (CID 173343440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).