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

C17H16N2O5S — CID 2337042

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O5S/c1-25-16-12(3-2-6-18-16)17(21)22-9-15(20)19-8-11-4-5-13-14(7-11)24-10-23-13/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeyRPQBLUJZUSDBHI-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.01
Rot. Bonds6

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

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2337042) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2337042
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O5S/c1-25-16-12(3-2-6-18-16)17(21)22-9-15(20)19-8-11-4-5-13-14(7-11)24-10-23-13/h2-7H,8-10H2,1H3,(H,19,20)
InChIKeyRPQBLUJZUSDBHI-UHFFFAOYSA-N
XLogP2.01
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2433163
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2433772
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 2438676
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 3975717
2-((1-(3,4-Dimethoxyphenethyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 2938652
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
CID 1505716
N-Benzo[1,3]dioxol-5-ylmethyl-nicotinamide
CID 655540
Methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-pyridin-3-ylthiophene-3-carboxylate
CID 1244329
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-ylethyl] 6-chloropyridine-3-carboxylate
CID 3228561
2-[[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] ester
CID 3419559
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16283255
1-{[(1,3-Dioxaindan-5-yl)methyl]carbamoyl}ethyl 6-chloropyridine-3-carboxylate
CID 24981961

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2337042) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is RPQBLUJZUSDBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-25-16-12(3-2-6-18-16)17(21)22-9-15(20)19-8-11-4-5-13-14(7-11)24-10-23-13/h2-7H,8-10H2,1H3,(H,19,20).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2337042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).