[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate

C20H22ClNO4S — CID 8979493

IUPAC[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C20H22ClNO4S/c1-13-8-9-18(25-3)17(10-13)22-20(24)14(2)26-19(23)12-27-11-15-6-4-5-7-16(15)21/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyFWIHJWQOIJUTDK-AWEZNQCLSA-N
MW407.92 g/mol
LogP4.46
Rot. Bonds8

About [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate (PubChem CID 8979493) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
PubChem CID8979493
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C20H22ClNO4S/c1-13-8-9-18(25-3)17(10-13)22-20(24)14(2)26-19(23)12-27-11-15-6-4-5-7-16(15)21/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyFWIHJWQOIJUTDK-AWEZNQCLSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate with MolForge

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2897632
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773233
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310631
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999004
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352846
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738271
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9385318
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879304
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 46618877
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309141
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 9162762

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate?
The IUPAC name of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate (CID 8979493) is [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate is COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)CSCc1ccccc1Cl.
What is the InChIKey of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate?
The InChIKey is FWIHJWQOIJUTDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-13-8-9-18(25-3)17(10-13)22-20(24)14(2)26-19(23)12-27-11-15-6-4-5-7-16(15)21/h4-10,14H,11-12H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate?
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate has a molecular weight of 407.92 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(2-chlorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 8979493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).