[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

C22H20N2O3S — CID 2531702

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cccnc2Sc2ccccc2)cc1
InChIInChI=1S/C22H20N2O3S/c1-16-9-11-17(12-10-16)14-24-20(25)15-27-22(26)19-8-5-13-23-21(19)28-18-6-3-2-4-7-18/h2-13H,14-15H2,1H3,(H,24,25)
InChIKeyKEOBSZKPVBZAPX-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.01
Rot. Bonds7

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 2531702) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID2531702
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cccnc2Sc2ccccc2)cc1
InChIInChI=1S/C22H20N2O3S/c1-16-9-11-17(12-10-16)14-24-20(25)15-27-22(26)19-8-5-13-23-21(19)28-18-6-3-2-4-7-18/h2-13H,14-15H2,1H3,(H,24,25)
InChIKeyKEOBSZKPVBZAPX-UHFFFAOYSA-N
XLogP4.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773891
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773883
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432250
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42979482
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773885
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7790548
[2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 4843523
N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 55662586
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylpyridine-3-carboxylate
CID 7773688
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520239
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 16515027
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 8887569

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 2531702) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is Cc1ccc(CNC(=O)COC(=O)c2cccnc2Sc2ccccc2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is KEOBSZKPVBZAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-16-9-11-17(12-10-16)14-24-20(25)15-27-22(26)19-8-5-13-23-21(19)28-18-6-3-2-4-7-18/h2-13H,14-15H2,1H3,(H,24,25).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2531702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).