[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

C24H24N2O5S — CID 55400463

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cccnc2Sc2ccccc2)c1
InChIInChI=1S/C24H24N2O5S/c1-16(20-14-17(29-2)11-12-21(20)30-3)26-22(27)15-31-24(28)19-10-7-13-25-23(19)32-18-8-5-4-6-9-18/h4-14,16H,15H2,1-3H3,(H,26,27)
InChIKeyBPRNSRNGZXIBGA-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.28
Rot. Bonds9

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 55400463) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID55400463
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cccnc2Sc2ccccc2)c1
InChIInChI=1S/C24H24N2O5S/c1-16(20-14-17(29-2)11-12-21(20)30-3)26-22(27)15-31-24(28)19-10-7-13-25-23(19)32-18-8-5-4-6-9-18/h4-14,16H,15H2,1-3H3,(H,26,27)
InChIKeyBPRNSRNGZXIBGA-UHFFFAOYSA-N
XLogP4.28
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46608419
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
CID 92897232
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203471
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 55398656
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42979482
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 46609550
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425579
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200265
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 55400463) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)c2cccnc2Sc2ccccc2)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is BPRNSRNGZXIBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-16(20-14-17(29-2)11-12-21(20)30-3)26-22(27)15-31-24(28)19-10-7-13-25-23(19)32-18-8-5-4-6-9-18/h4-14,16H,15H2,1-3H3,(H,26,27).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 55400463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).