[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

C22H16F2N2O5S — CID 42978060

IUPAC[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Sc1ccccc1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H16F2N2O5S/c23-22(24)31-15-10-8-14(9-11-15)19(28)26-18(27)13-30-21(29)17-7-4-12-25-20(17)32-16-5-2-1-3-6-16/h1-12,22H,13H2,(H,26,27,28)
InChIKeyUKLWXDRDIAZNAT-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.95
Rot. Bonds8

About [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 42978060) has the molecular formula C22H16F2N2O5S and a molecular weight of 458.44 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID42978060
Molecular FormulaC22H16F2N2O5S
Molecular Weight458.44 g/mol
Exact Mass458.07
IUPAC Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Sc1ccccc1)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H16F2N2O5S/c23-22(24)31-15-10-8-14(9-11-15)19(28)26-18(27)13-30-21(29)17-7-4-12-25-20(17)32-16-5-2-1-3-6-16/h1-12,22H,13H2,(H,26,27,28)
InChIKeyUKLWXDRDIAZNAT-UHFFFAOYSA-N
XLogP3.95
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432250
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400463
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 2531702
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790075
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 8018736
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704846
(2-benzamido-2-oxoethyl) 2-ethoxypyridine-3-carboxylate
CID 7998156
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42979482
[2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 4843523
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773883
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701421
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646805

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 42978060) is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Sc1ccccc1)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is UKLWXDRDIAZNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O5S/c23-22(24)31-15-10-8-14(9-11-15)19(28)26-18(27)13-30-21(29)17-7-4-12-25-20(17)32-16-5-2-1-3-6-16/h1-12,22H,13H2,(H,26,27,28).
What are the key properties of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 458.44 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 42978060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).