[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C20H20ClFN2O5S — CID 41296976

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOc1ccc(NC(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C20H20ClFN2O5S/c1-12(30-11-19(26)23-14-5-3-13(22)4-6-14)20(27)29-10-18(25)24-15-7-8-17(28-2)16(21)9-15/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t12-/m0/s1
InChIKeyGEUFKTJPWBOATI-LBPRGKRZSA-N
MW454.91 g/mol
LogP3.73
Rot. Bonds9

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 41296976) has the molecular formula C20H20ClFN2O5S and a molecular weight of 454.91 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID41296976
Molecular FormulaC20H20ClFN2O5S
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOc1ccc(NC(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C20H20ClFN2O5S/c1-12(30-11-19(26)23-14-5-3-13(22)4-6-14)20(27)29-10-18(25)24-15-7-8-17(28-2)16(21)9-15/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t12-/m0/s1
InChIKeyGEUFKTJPWBOATI-LBPRGKRZSA-N
XLogP3.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062255
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 972558
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518932
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892732
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41051613
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730491
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2978975
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41170191
N-(3-chloro-4-methoxyphenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639801
N-(3-chloro-4-methoxyphenyl)-2-(4-fluoroanilino)acetamide
CID 26416543
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 41296976) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is COc1ccc(NC(=O)COC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is GEUFKTJPWBOATI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClFN2O5S/c1-12(30-11-19(26)23-14-5-3-13(22)4-6-14)20(27)29-10-18(25)24-15-7-8-17(28-2)16(21)9-15/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t12-/m0/s1.
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 454.91 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 41296976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).