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

C16H14N2O5S — CID 2433772

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5S/c1-24-15-11(3-2-6-17-15)16(20)21-8-14(19)18-10-4-5-12-13(7-10)23-9-22-12/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyNSGXWGGORJWGHR-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.33
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2433772) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2433772
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5S/c1-24-15-11(3-2-6-17-15)16(20)21-8-14(19)18-10-4-5-12-13(7-10)23-9-22-12/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyNSGXWGGORJWGHR-UHFFFAOYSA-N
XLogP2.33
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 2438676
N-(1,3-benzodioxol-5-yl)-2-ethoxypyridine-3-carboxamide
CID 2471206
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 3975717
2-[N-ethyl-N-(3,4-methylenedioxyphenyl)amino]-4H-pyrido[3,2-e]-1,3-thiazin-4-one
CID 9840343
2-({[(3,4-Dimethoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid
CID 757776
Ethyl 2-({5-[(4-methoxyanilino)carbonyl]-2-pyridinyl}sulfanyl)acetate
CID 1486211
2-((Benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2337042
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2338127
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428703
N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide
CID 2434567
2-(Methylthio)-N-(3,4,5-trimethoxyphenyl)nicotinamide
CID 2437809
2-[[2-(3,4-Dimethoxyanilino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid propan-2-yl ester
CID 4296370

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2433772) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is NSGXWGGORJWGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-24-15-11(3-2-6-17-15)16(20)21-8-14(19)18-10-4-5-12-13(7-10)23-9-22-12/h2-7H,8-9H2,1H3,(H,18,19).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.33, 5 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-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2433772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).