[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

C24H24N2O5S — CID 42979482

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cccnc2Sc2ccccc2)cc1OC
InChIInChI=1S/C24H24N2O5S/c1-29-20-11-10-17(15-21(20)30-2)12-14-25-22(27)16-31-24(28)19-9-6-13-26-23(19)32-18-7-4-3-5-8-18/h3-11,13,15H,12,14,16H2,1-2H3,(H,25,27)
InChIKeyRMYCYAXITRRODJ-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.77
Rot. Bonds10

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 42979482) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID42979482
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cccnc2Sc2ccccc2)cc1OC
InChIInChI=1S/C24H24N2O5S/c1-29-20-11-10-17(15-21(20)30-2)12-14-25-22(27)16-31-24(28)19-9-6-13-26-23(19)32-18-7-4-3-5-8-18/h3-11,13,15H,12,14,16H2,1-2H3,(H,25,27)
InChIKeyRMYCYAXITRRODJ-UHFFFAOYSA-N
XLogP3.77
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432250
2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 32615992
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 2531702
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
CID 18160430
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400463
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843710
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013918
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484643
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413378
[2-oxo-2-(propylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773891
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18151669

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 42979482) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2cccnc2Sc2ccccc2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is RMYCYAXITRRODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-29-20-11-10-17(15-21(20)30-2)12-14-25-22(27)16-31-24(28)19-9-6-13-26-23(19)32-18-7-4-3-5-8-18/h3-11,13,15H,12,14,16H2,1-2H3,(H,25,27).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 42979482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).