(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate

C16H16N2O3S — CID 7790621

IUPAC(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
SMILESCc1ccc(Sc2ncccc2C(=O)OCC(N)=O)cc1C
InChIInChI=1S/C16H16N2O3S/c1-10-5-6-12(8-11(10)2)22-15-13(4-3-7-18-15)16(20)21-9-14(17)19/h3-8H,9H2,1-2H3,(H2,17,19)
InChIKeyUOYPOHVDNPUCBL-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.49
Rot. Bonds5

About (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate

(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate (PubChem CID 7790621) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
PubChem CID7790621
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
SMILESCc1ccc(Sc2ncccc2C(=O)OCC(N)=O)cc1C
InChIInChI=1S/C16H16N2O3S/c1-10-5-6-12(8-11(10)2)22-15-13(4-3-7-18-15)16(20)21-9-14(17)19/h3-8H,9H2,1-2H3,(H2,17,19)
InChIKeyUOYPOHVDNPUCBL-UHFFFAOYSA-N
XLogP2.49
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790591
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790603
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 8887569
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 55783973
(2-amino-2-oxoethyl) 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate
CID 7773797
2-(3,4-dimethylphenyl)sulfanyl-N-(1-methoxypropan-2-yl)pyridine-3-carboxamide
CID 18161224
[2-oxo-2-(propylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773891
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 18153647
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]methanamine
CID 43528942
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773885
ethyl 1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 32618409
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773883

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate (CID 7790621) is (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate is Cc1ccc(Sc2ncccc2C(=O)OCC(N)=O)cc1C.
What is the InChIKey of (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
The InChIKey is UOYPOHVDNPUCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-5-6-12(8-11(10)2)22-15-13(4-3-7-18-15)16(20)21-9-14(17)19/h3-8H,9H2,1-2H3,(H2,17,19).
What are the key properties of (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 7790621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).