ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

C23H23N3O2S — CID 2906313

IUPACethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCCSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIInChI=1S/C23H23N3O2S/c1-3-13-29-22-18(14-24)19(17-11-8-12-25-15-17)20(23(27)28-4-2)21(26-22)16-9-6-5-7-10-16/h5-12,15,19,26H,3-4,13H2,1-2H3
InChIKeyKSLIBBHFZJYHCI-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.62
Rot. Bonds7

About ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 2906313) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID2906313
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Nameethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCCSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIInChI=1S/C23H23N3O2S/c1-3-13-29-22-18(14-24)19(17-11-8-12-25-15-17)20(23(27)28-4-2)21(26-22)16-9-6-5-7-10-16/h5-12,15,19,26H,3-4,13H2,1-2H3
InChIKeyKSLIBBHFZJYHCI-UHFFFAOYSA-N
XLogP4.62
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (CID 2906313) is ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is CCCSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1.
What is the InChIKey of ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is KSLIBBHFZJYHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-3-13-29-22-18(14-24)19(17-11-8-12-25-15-17)20(23(27)28-4-2)21(26-22)16-9-6-5-7-10-16/h5-12,15,19,26H,3-4,13H2,1-2H3.
What are the key properties of ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-phenyl-6-propylsulfanyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 2906313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).