ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C27H27NO4S — CID 54728740

IUPACethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([S@@](=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H27NO4S/c1-3-32-27(30)25-24(29)18-23(20-10-6-4-7-11-20)28(26(25)21-12-8-5-9-13-21)33(31)22-16-14-19(2)15-17-22/h4-17,23,26,29H,3,18H2,1-2H3/t23-,26-,33+/m1/s1
InChIKeyWVQQEDKPIVOZRI-CBBCSGBYSA-N
MW461.58 g/mol
LogP5.58
Rot. Bonds6

About ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 54728740) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID54728740
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Nameethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([S@@](=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H27NO4S/c1-3-32-27(30)25-24(29)18-23(20-10-6-4-7-11-20)28(26(25)21-12-8-5-9-13-21)33(31)22-16-14-19(2)15-17-22/h4-17,23,26,29H,3,18H2,1-2H3/t23-,26-,33+/m1/s1
InChIKeyWVQQEDKPIVOZRI-CBBCSGBYSA-N
XLogP5.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl (2R,6R)-1-(benzenesulfonyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 54728733
ethyl 4-anilino-2,6-bis(4-methylphenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 74392398
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
methyl (2R,6S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-6-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 139038743
(2R)-1-(4-methylphenyl)sulfinyl-2-phenylazetidine
CID 122388943
ethyl (2R,6S)-4-amino-2,6-diphenyl-1-(phenylcarbamoyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 28593462
ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 7003889
ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 54731628
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
ethyl 4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 85469613
ethyl 2-hydroxy-6-methyl-4-phenyl-1,3-dipropyl-2,4-dihydropyrimidine-5-carboxylate
CID 174676086
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 54728740) is ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([S@@](=O)c2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is WVQQEDKPIVOZRI-CBBCSGBYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-3-32-27(30)25-24(29)18-23(20-10-6-4-7-11-20)28(26(25)21-12-8-5-9-13-21)33(31)22-16-14-19(2)15-17-22/h4-17,23,26,29H,3,18H2,1-2H3/t23-,26-,33+/m1/s1.
What are the key properties of ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,6R)-4-hydroxy-1-[(S)-(4-methylphenyl)sulfinyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 54728740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).