ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate

C27H27NO3S — CID 54731628

IUPACethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)[C@@H](Sc2ccc(C)cc2)[C@H](c2ccccc2)N[C@H]1c1ccccc1
InChIInChI=1S/C27H27NO3S/c1-3-31-27(30)22-23(19-10-6-4-7-11-19)28-24(20-12-8-5-9-13-20)26(25(22)29)32-21-16-14-18(2)15-17-21/h4-17,23-24,26,28-29H,3H2,1-2H3/t23-,24-,26-/m0/s1
InChIKeyNQJFANZUERZWIT-GNKBHMEESA-N
MW445.58 g/mol
LogP5.92
Rot. Bonds6

About ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate

ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate (PubChem CID 54731628) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate
PubChem CID54731628
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Nameethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)[C@@H](Sc2ccc(C)cc2)[C@H](c2ccccc2)N[C@H]1c1ccccc1
InChIInChI=1S/C27H27NO3S/c1-3-31-27(30)22-23(19-10-6-4-7-11-19)28-24(20-12-8-5-9-13-20)26(25(22)29)32-21-16-14-18(2)15-17-21/h4-17,23-24,26,28-29H,3H2,1-2H3/t23-,24-,26-/m0/s1
InChIKeyNQJFANZUERZWIT-GNKBHMEESA-N
XLogP5.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate?
The IUPAC name of ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate (CID 54731628) is ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate is CCOC(=O)C1=C(O)[C@@H](Sc2ccc(C)cc2)[C@H](c2ccccc2)N[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate?
The InChIKey is NQJFANZUERZWIT-GNKBHMEESA-N. The full InChI is InChI=1S/C27H27NO3S/c1-3-31-27(30)22-23(19-10-6-4-7-11-19)28-24(20-12-8-5-9-13-20)26(25(22)29)32-21-16-14-18(2)15-17-21/h4-17,23-24,26,28-29H,3H2,1-2H3/t23-,24-,26-/m0/s1.
What are the key properties of ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate?
ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate has a molecular weight of 445.58 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,6S)-4-hydroxy-3-(4-methylphenyl)sulfanyl-2,6-diphenyl-1,2,3,6-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 54731628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).