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

C18H30ClN3O4S — CID 173342389

IUPAC5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride
SMILESCCOC(=O)C1=CNC(C)=C(C(=O)OC)[C@@H]1C1CCCC1.CNC(N)=S.Cl
InChIInChI=1S/C16H23NO4.C2H6N2S.ClH/c1-4-21-15(18)12-9-17-10(2)13(16(19)20-3)14(12)11-7-5-6-8-11;1-4-2(3)5;/h9,11,14,17H,4-8H2,1-3H3;1H3,(H3,3,4,5);1H/t14-;;/m1../s1
InChIKeyHHVDSVWFUKDOKI-FMOMHUKBSA-N
MW419.98 g/mol
LogP2.16
Rot. Bonds4

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

5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride (PubChem CID 173342389) has the molecular formula C18H30ClN3O4S and a molecular weight of 419.98 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride
PubChem CID173342389
Molecular FormulaC18H30ClN3O4S
Molecular Weight419.98 g/mol
Exact Mass419.16
IUPAC Name5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride
SMILESCCOC(=O)C1=CNC(C)=C(C(=O)OC)[C@@H]1C1CCCC1.CNC(N)=S.Cl
InChIInChI=1S/C16H23NO4.C2H6N2S.ClH/c1-4-21-15(18)12-9-17-10(2)13(16(19)20-3)14(12)11-7-5-6-8-11;1-4-2(3)5;/h9,11,14,17H,4-8H2,1-3H3;1H3,(H3,3,4,5);1H/t14-;;/m1../s1
InChIKeyHHVDSVWFUKDOKI-FMOMHUKBSA-N
XLogP2.16
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 52.16
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-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
The IUPAC name of 5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride (CID 173342389) is 5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride is CCOC(=O)C1=CNC(C)=C(C(=O)OC)[C@@H]1C1CCCC1.CNC(N)=S.Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
The InChIKey is HHVDSVWFUKDOKI-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H23NO4.C2H6N2S.ClH/c1-4-21-15(18)12-9-17-10(2)13(16(19)20-3)14(12)11-7-5-6-8-11;1-4-2(3)5;/h9,11,14,17H,4-8H2,1-3H3;1H3,(H3,3,4,5);1H/t14-;;/m1../s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
5-O-ethyl 3-O-methyl (4R)-4-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 2.16, 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-cyclopentyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride is sourced from PubChem (CID 173342389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).