[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C12H15N3O4S — CID 9344004

IUPAC[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCNC(=O)CNC(=O)COC(=O)c1cccnc1SC
InChIInChI=1S/C12H15N3O4S/c1-13-9(16)6-15-10(17)7-19-12(18)8-4-3-5-14-11(8)20-2/h3-5H,6-7H2,1-2H3,(H,13,16)(H,15,17)
InChIKeyCWMMKXALVKQWCU-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.18
Rot. Bonds6

About [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 9344004) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID9344004
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCNC(=O)CNC(=O)COC(=O)c1cccnc1SC
InChIInChI=1S/C12H15N3O4S/c1-13-9(16)6-15-10(17)7-19-12(18)8-4-3-5-14-11(8)20-2/h3-5H,6-7H2,1-2H3,(H,13,16)(H,15,17)
InChIKeyCWMMKXALVKQWCU-UHFFFAOYSA-N
XLogP-0.18
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 8520239
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CID 2572727
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765544
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572607
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2079481
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490899
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343862
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572724
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490905
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2-fluorophenyl)methylsulfanyl]benzoate
CID 8647587
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 8887569
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572697

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 9344004) is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CNC(=O)CNC(=O)COC(=O)c1cccnc1SC.
What is the InChIKey of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is CWMMKXALVKQWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-13-9(16)6-15-10(17)7-19-12(18)8-4-3-5-14-11(8)20-2/h3-5H,6-7H2,1-2H3,(H,13,16)(H,15,17).
What are the key properties of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 297.34 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 9344004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).