[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate

C18H20N2O5S — CID 142298933

IUPAC[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
SMILESCOc1ccnc(C(=S)NCC(=O)OC[C@H](C)Oc2ccccc2)c1O
InChIInChI=1S/C18H20N2O5S/c1-12(25-13-6-4-3-5-7-13)11-24-15(21)10-20-18(26)16-17(22)14(23-2)8-9-19-16/h3-9,12,22H,10-11H2,1-2H3,(H,20,26)/t12-/m0/s1
InChIKeyTXRVGXLPDPQFAN-LBPRGKRZSA-N
MW376.43 g/mol
LogP2.07
Rot. Bonds8

About [(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate

[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate (PubChem CID 142298933) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
PubChem CID142298933
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
SMILESCOc1ccnc(C(=S)NCC(=O)OC[C@H](C)Oc2ccccc2)c1O
InChIInChI=1S/C18H20N2O5S/c1-12(25-13-6-4-3-5-7-13)11-24-15(21)10-20-18(26)16-17(22)14(23-2)8-9-19-16/h3-9,12,22H,10-11H2,1-2H3,(H,20,26)/t12-/m0/s1
InChIKeyTXRVGXLPDPQFAN-LBPRGKRZSA-N
XLogP2.07
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane
CID 142299007
[(2S)-2-phenoxypropyl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158940143
1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298969
1-(4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298942
4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 145115251
(2-phenoxy-2-phenylethyl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145114799
4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene
CID 145115321
[(2S)-1-(2-methylpropoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466267
1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298998
4-fluoro-2-methoxy-1-methylbenzene;1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298987
[(2S,3R)-3-phenoxy-4-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466517
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
The IUPAC name of [(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate (CID 142298933) is [(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate.
What is the SMILES notation for [(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
The canonical SMILES for [(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate is COc1ccnc(C(=S)NCC(=O)OC[C@H](C)Oc2ccccc2)c1O.
What is the InChIKey of [(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
The InChIKey is TXRVGXLPDPQFAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12(25-13-6-4-3-5-7-13)11-24-15(21)10-20-18(26)16-17(22)14(23-2)8-9-19-16/h3-9,12,22H,10-11H2,1-2H3,(H,20,26)/t12-/m0/s1.
What are the key properties of [(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate?
[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate has a molecular weight of 376.43 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate is sourced from PubChem (CID 142298933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).