[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate

C23H22N2O3S — CID 30432250

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Sc1ccccc1)NCCCc1ccccc1
InChIInChI=1S/C23H22N2O3S/c26-21(24-15-7-11-18-9-3-1-4-10-18)17-28-23(27)20-14-8-16-25-22(20)29-19-12-5-2-6-13-19/h1-6,8-10,12-14,16H,7,11,15,17H2,(H,24,26)
InChIKeyYILKIMYNTFGZKM-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.14
Rot. Bonds9

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 30432250) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID30432250
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Sc1ccccc1)NCCCc1ccccc1
InChIInChI=1S/C23H22N2O3S/c26-21(24-15-7-11-18-9-3-1-4-10-18)17-28-23(27)20-14-8-16-25-22(20)29-19-12-5-2-6-13-19/h1-6,8-10,12-14,16H,7,11,15,17H2,(H,24,26)
InChIKeyYILKIMYNTFGZKM-UHFFFAOYSA-N
XLogP4.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 2531702
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42979482
[2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 4843523
[2-oxo-2-(propylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773891
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate
CID 2624058
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773883
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520239
(2-oxo-2-piperidin-1-ylethyl) 2-phenylsulfanylpyridine-3-carboxylate
CID 16515105
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42978060
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 8887569
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
CID 46815543
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432280

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 30432250) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Sc1ccccc1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is YILKIMYNTFGZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-21(24-15-7-11-18-9-3-1-4-10-18)17-28-23(27)20-14-8-16-25-22(20)29-19-12-5-2-6-13-19/h1-6,8-10,12-14,16H,7,11,15,17H2,(H,24,26).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 30432250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).