[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C18H18N2O5S — CID 16529665

IUPAC[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5S/c1-11(12-5-6-14-15(8-12)25-10-24-14)20-16(21)9-23-18(22)13-4-3-7-19-17(13)26-2/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyIIZKXXXNTDLMMO-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.57
Rot. Bonds6

About [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 16529665) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID16529665
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5S/c1-11(12-5-6-14-15(8-12)25-10-24-14)20-16(21)9-23-18(22)13-4-3-7-19-17(13)26-2/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyIIZKXXXNTDLMMO-UHFFFAOYSA-N
XLogP2.57
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817273
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524537
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509389
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569452
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956607
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42978722
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 16529665) is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is IIZKXXXNTDLMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-11(12-5-6-14-15(8-12)25-10-24-14)20-16(21)9-23-18(22)13-4-3-7-19-17(13)26-2/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 16529665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).