[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C18H17F2N3O4S — CID 9490894

IUPAC[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2cccnc2SC(F)F)c1
InChIInChI=1S/C18H17F2N3O4S/c1-2-21-15(25)11-5-3-6-12(9-11)23-14(24)10-27-17(26)13-7-4-8-22-16(13)28-18(19)20/h3-9,18H,2,10H2,1H3,(H,21,25)(H,23,24)
InChIKeyTZDBELCFRCVBTI-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.94
Rot. Bonds8

About [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 9490894) has the molecular formula C18H17F2N3O4S and a molecular weight of 409.41 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID9490894
Molecular FormulaC18H17F2N3O4S
Molecular Weight409.41 g/mol
Exact Mass409.09
IUPAC Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2cccnc2SC(F)F)c1
InChIInChI=1S/C18H17F2N3O4S/c1-2-21-15(25)11-5-3-6-12(9-11)23-14(24)10-27-17(26)13-7-4-8-22-16(13)28-18(19)20/h3-9,18H,2,10H2,1H3,(H,21,25)(H,23,24)
InChIKeyTZDBELCFRCVBTI-UHFFFAOYSA-N
XLogP2.94
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] benzoate
CID 17393277
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490899
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 9229077
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377637
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-benzylbenzoate
CID 40717948
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490905
(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197884
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18195043
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645620

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 9490894) is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CCNC(=O)c1cccc(NC(=O)COC(=O)c2cccnc2SC(F)F)c1.
What is the InChIKey of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is TZDBELCFRCVBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4S/c1-2-21-15(25)11-5-3-6-12(9-11)23-14(24)10-27-17(26)13-7-4-8-22-16(13)28-18(19)20/h3-9,18H,2,10H2,1H3,(H,21,25)(H,23,24).
What are the key properties of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 9490894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).