5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid

C20H17F2NO7S — CID 88536099

IUPAC5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid
SMILESCOC(=O)CNC(=O)C(C)SC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C20H17F2NO7S/c1-10(18(25)23-9-17(24)29-2)31-20(28)30-16-6-3-11(7-14(16)19(26)27)13-5-4-12(21)8-15(13)22/h3-8,10H,9H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyNPLYCLBHOUYIJP-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.24
Rot. Bonds7

About 5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid

5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid (PubChem CID 88536099) has the molecular formula C20H17F2NO7S and a molecular weight of 453.42 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid
PubChem CID88536099
Molecular FormulaC20H17F2NO7S
Molecular Weight453.42 g/mol
Exact Mass453.07
IUPAC Name5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid
SMILESCOC(=O)CNC(=O)C(C)SC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C20H17F2NO7S/c1-10(18(25)23-9-17(24)29-2)31-20(28)30-16-6-3-11(7-14(16)19(26)27)13-5-4-12(21)8-15(13)22/h3-8,10H,9H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyNPLYCLBHOUYIJP-UHFFFAOYSA-N
XLogP3.24
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
CID 144552933
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid
CID 11763391
1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
CID 59168437
2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345142
5-[2-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]-4-fluorophenyl]-2-hydroxybenzoic acid
CID 154572888
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid
CID 159882630
benzyl 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 76518405
[4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate
CID 123935726
[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
CID 123921466

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid?
The IUPAC name of 5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid (CID 88536099) is 5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid is COC(=O)CNC(=O)C(C)SC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid?
The InChIKey is NPLYCLBHOUYIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO7S/c1-10(18(25)23-9-17(24)29-2)31-20(28)30-16-6-3-11(7-14(16)19(26)27)13-5-4-12(21)8-15(13)22/h3-8,10H,9H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid?
5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid has a molecular weight of 453.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-[1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]sulfanylcarbonyloxybenzoic acid is sourced from PubChem (CID 88536099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).