[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C18H16FNO5S — CID 36985545

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2SCC(N)=O)cc1F
InChIInChI=1S/C18H16FNO5S/c1-24-15-7-6-11(8-13(15)19)14(21)9-25-18(23)12-4-2-3-5-16(12)26-10-17(20)22/h2-8H,9-10H2,1H3,(H2,20,22)
InChIKeyAWHAAIRHDNBLKI-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.45
Rot. Bonds8

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 36985545) has the molecular formula C18H16FNO5S and a molecular weight of 377.39 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID36985545
Molecular FormulaC18H16FNO5S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2SCC(N)=O)cc1F
InChIInChI=1S/C18H16FNO5S/c1-24-15-7-6-11(8-13(15)19)14(21)9-25-18(23)12-4-2-3-5-16(12)26-10-17(20)22/h2-8H,9-10H2,1H3,(H2,20,22)
InChIKeyAWHAAIRHDNBLKI-UHFFFAOYSA-N
XLogP2.45
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478342
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7679231
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597334
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 8568876
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 7542520
[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55443130
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7491072
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065875
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612698
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate
CID 31981645
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 36985545) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is COc1ccc(C(=O)COC(=O)c2ccccc2SCC(N)=O)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is AWHAAIRHDNBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5S/c1-24-15-7-6-11(8-13(15)19)14(21)9-25-18(23)12-4-2-3-5-16(12)26-10-17(20)22/h2-8H,9-10H2,1H3,(H2,20,22).
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 377.39 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 36985545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).