ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C27H34N2O4S — CID 54733864

IUPACethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)N2CCSCC2)C1c1ccccc1
InChIInChI=1S/C27H34N2O4S/c1-3-33-27(32)24-23(30)18-22(20-10-6-4-7-11-20)29(25(24)21-12-8-5-9-13-21)26(31)19(2)28-14-16-34-17-15-28/h4-13,19,22,25-26,30-31H,3,14-18H2,1-2H3
InChIKeyLIIJRQRLWNVHMV-UHFFFAOYSA-N
MW482.65 g/mol
LogP4.31
Rot. Bonds7

About ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 54733864) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID54733864
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Nameethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)N2CCSCC2)C1c1ccccc1
InChIInChI=1S/C27H34N2O4S/c1-3-33-27(32)24-23(30)18-22(20-10-6-4-7-11-20)29(25(24)21-12-8-5-9-13-21)26(31)19(2)28-14-16-34-17-15-28/h4-13,19,22,25-26,30-31H,3,14-18H2,1-2H3
InChIKeyLIIJRQRLWNVHMV-UHFFFAOYSA-N
XLogP4.31
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 54733864) is ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)N2CCSCC2)C1c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is LIIJRQRLWNVHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-3-33-27(32)24-23(30)18-22(20-10-6-4-7-11-20)29(25(24)21-12-8-5-9-13-21)26(31)19(2)28-14-16-34-17-15-28/h4-13,19,22,25-26,30-31H,3,14-18H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 482.65 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-(1-hydroxy-2-thiomorpholin-4-ylpropyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 54733864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).