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

C19H30ClN3O4S — CID 173342978

IUPAC5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride
SMILESC=CCOC(=O)C1=C(C)NC=C(C(=O)OCC)[C@H]1C1CCC1.CNC(N)=S.Cl
InChIInChI=1S/C17H23NO4.C2H6N2S.ClH/c1-4-9-22-17(20)14-11(3)18-10-13(16(19)21-5-2)15(14)12-7-6-8-12;1-4-2(3)5;/h4,10,12,15,18H,1,5-9H2,2-3H3;1H3,(H3,3,4,5);1H/t15-;;/m1../s1
InChIKeyVRKCXTPVUVXKRW-QCUBGVIVSA-N
MW431.99 g/mol
LogP2.33
Rot. Bonds6

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

5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride (PubChem CID 173342978) has the molecular formula C19H30ClN3O4S and a molecular weight of 431.99 g/mol. Its IUPAC name is 5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride.

Molecular Properties

Compound Name5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride
PubChem CID173342978
Molecular FormulaC19H30ClN3O4S
Molecular Weight431.99 g/mol
Exact Mass431.16
IUPAC Name5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride
SMILESC=CCOC(=O)C1=C(C)NC=C(C(=O)OCC)[C@H]1C1CCC1.CNC(N)=S.Cl
InChIInChI=1S/C17H23NO4.C2H6N2S.ClH/c1-4-9-22-17(20)14-11(3)18-10-13(16(19)21-5-2)15(14)12-7-6-8-12;1-4-2(3)5;/h4,10,12,15,18H,1,5-9H2,2-3H3;1H3,(H3,3,4,5);1H/t15-;;/m1../s1
InChIKeyVRKCXTPVUVXKRW-QCUBGVIVSA-N
XLogP2.33
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
The IUPAC name of 5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride (CID 173342978) is 5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride.
What is the SMILES notation for 5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
The canonical SMILES for 5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride is C=CCOC(=O)C1=C(C)NC=C(C(=O)OCC)[C@H]1C1CCC1.CNC(N)=S.Cl.
What is the InChIKey of 5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
The InChIKey is VRKCXTPVUVXKRW-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H23NO4.C2H6N2S.ClH/c1-4-9-22-17(20)14-11(3)18-10-13(16(19)21-5-2)15(14)12-7-6-8-12;1-4-2(3)5;/h4,10,12,15,18H,1,5-9H2,2-3H3;1H3,(H3,3,4,5);1H/t15-;;/m1../s1.
What are the key properties of 5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride?
5-O-ethyl 3-O-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride has a molecular weight of 431.99 g/mol, XLogP of 2.33, 6 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-prop-2-enyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methylthiourea;hydrochloride is sourced from PubChem (CID 173342978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).