ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride

C17H27ClN4O2S — CID 173343425

IUPACethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride
SMILESCCOC(=O)C1=CNC(C)=C(C#N)[C@H]1C1CCCC1.CNC(N)=S.Cl
InChIInChI=1S/C15H20N2O2.C2H6N2S.ClH/c1-3-19-15(18)13-9-17-10(2)12(8-16)14(13)11-6-4-5-7-11;1-4-2(3)5;/h9,11,14,17H,3-7H2,1-2H3;1H3,(H3,3,4,5);1H/t14-;;/m1../s1
InChIKeyXQSHSAVBUDDALV-FMOMHUKBSA-N
MW386.95 g/mol
LogP2.51
Rot. Bonds3

About ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride

ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride (PubChem CID 173343425) has the molecular formula C17H27ClN4O2S and a molecular weight of 386.95 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride
PubChem CID173343425
Molecular FormulaC17H27ClN4O2S
Molecular Weight386.95 g/mol
Exact Mass386.15
IUPAC Nameethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride
SMILESCCOC(=O)C1=CNC(C)=C(C#N)[C@H]1C1CCCC1.CNC(N)=S.Cl
InChIInChI=1S/C15H20N2O2.C2H6N2S.ClH/c1-3-19-15(18)13-9-17-10(2)12(8-16)14(13)11-6-4-5-7-11;1-4-2(3)5;/h9,11,14,17H,3-7H2,1-2H3;1H3,(H3,3,4,5);1H/t14-;;/m1../s1
InChIKeyXQSHSAVBUDDALV-FMOMHUKBSA-N
XLogP2.51
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride?
The IUPAC name of ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride (CID 173343425) is ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride.
What is the SMILES notation for ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride?
The canonical SMILES for ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride is CCOC(=O)C1=CNC(C)=C(C#N)[C@H]1C1CCCC1.CNC(N)=S.Cl.
What is the InChIKey of ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride?
The InChIKey is XQSHSAVBUDDALV-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H20N2O2.C2H6N2S.ClH/c1-3-19-15(18)13-9-17-10(2)12(8-16)14(13)11-6-4-5-7-11;1-4-2(3)5;/h9,11,14,17H,3-7H2,1-2H3;1H3,(H3,3,4,5);1H/t14-;;/m1../s1.
What are the key properties of ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride?
ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride has a molecular weight of 386.95 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-cyano-4-cyclopentyl-6-methyl-1,4-dihydropyridine-3-carboxylate;methylthiourea;hydrochloride is sourced from PubChem (CID 173343425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).