ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

C26H27N3O4S — CID 3437595

IUPACethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCCCOC(=O)CSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIInChI=1S/C26H27N3O4S/c1-3-5-14-33-21(30)17-34-25-20(15-27)22(19-12-9-13-28-16-19)23(26(31)32-4-2)24(29-25)18-10-7-6-8-11-18/h6-13,16,22,29H,3-5,14,17H2,1-2H3
InChIKeyOTQKBKNWPVMJLG-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.55
Rot. Bonds10

About ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3437595) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID3437595
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Nameethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCCCOC(=O)CSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIInChI=1S/C26H27N3O4S/c1-3-5-14-33-21(30)17-34-25-20(15-27)22(19-12-9-13-28-16-19)23(26(31)32-4-2)24(29-25)18-10-7-6-8-11-18/h6-13,16,22,29H,3-5,14,17H2,1-2H3
InChIKeyOTQKBKNWPVMJLG-UHFFFAOYSA-N
XLogP4.55
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (CID 3437595) is ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is CCCCOC(=O)CSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1.
What is the InChIKey of ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OTQKBKNWPVMJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-5-14-33-21(30)17-34-25-20(15-27)22(19-12-9-13-28-16-19)23(26(31)32-4-2)24(29-25)18-10-7-6-8-11-18/h6-13,16,22,29H,3-5,14,17H2,1-2H3.
What are the key properties of ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-butoxy-2-oxoethyl)sulfanyl-5-cyano-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3437595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).