[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C19H20N2O3S — CID 4782020

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C19H20N2O3S/c1-25-18-15(9-5-11-20-18)19(23)24-12-17(22)21-16-10-4-7-13-6-2-3-8-14(13)16/h2-3,5-6,8-9,11,16H,4,7,10,12H2,1H3,(H,21,22)
InChIKeyRUDBBDQPVGNACD-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.15
Rot. Bonds5

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 4782020) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID4782020
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C19H20N2O3S/c1-25-18-15(9-5-11-20-18)19(23)24-12-17(22)21-16-10-4-7-13-6-2-3-8-14(13)16/h2-3,5-6,8-9,11,16H,4,7,10,12H2,1H3,(H,21,22)
InChIKeyRUDBBDQPVGNACD-UHFFFAOYSA-N
XLogP3.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 4782020) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is RUDBBDQPVGNACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-25-18-15(9-5-11-20-18)19(23)24-12-17(22)21-16-10-4-7-13-6-2-3-8-14(13)16/h2-3,5-6,8-9,11,16H,4,7,10,12H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4782020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).