4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile

C17H19N3O2S — CID 66628331

IUPAC4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile
SMILESCOc1cc(SC(C[C@H](N)CO)c2ccccc2)c(C#N)cn1
InChIInChI=1S/C17H19N3O2S/c1-22-17-8-16(13(9-18)10-20-17)23-15(7-14(19)11-21)12-5-3-2-4-6-12/h2-6,8,10,14-15,21H,7,11,19H2,1H3/t14-,15?/m0/s1
InChIKeyJAMDDXJMTFGUTN-MLCCFXAWSA-N
MW329.43 g/mol
LogP2.50
Rot. Bonds7

About 4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile

4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile (PubChem CID 66628331) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile
PubChem CID66628331
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile
SMILESCOc1cc(SC(C[C@H](N)CO)c2ccccc2)c(C#N)cn1
InChIInChI=1S/C17H19N3O2S/c1-22-17-8-16(13(9-18)10-20-17)23-15(7-14(19)11-21)12-5-3-2-4-6-12/h2-6,8,10,14-15,21H,7,11,19H2,1H3/t14-,15?/m0/s1
InChIKeyJAMDDXJMTFGUTN-MLCCFXAWSA-N
XLogP2.50
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile?
The IUPAC name of 4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile (CID 66628331) is 4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile?
The canonical SMILES for 4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile is COc1cc(SC(C[C@H](N)CO)c2ccccc2)c(C#N)cn1.
What is the InChIKey of 4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile?
The InChIKey is JAMDDXJMTFGUTN-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-22-17-8-16(13(9-18)10-20-17)23-15(7-14(19)11-21)12-5-3-2-4-6-12/h2-6,8,10,14-15,21H,7,11,19H2,1H3/t14-,15?/m0/s1.
What are the key properties of 4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile?
4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile has a molecular weight of 329.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 66628331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).