[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C20H23NO4S2 — CID 9200721

IUPAC[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C20H23NO4S2/c1-21(12-14-5-7-15(26-3)8-6-14)19(22)13-25-20(23)17-10-9-16(27-4)11-18(17)24-2/h5-11H,12-13H2,1-4H3
InChIKeyASMYTGKAYRMVFD-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.95
Rot. Bonds8

About [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 9200721) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID9200721
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C20H23NO4S2/c1-21(12-14-5-7-15(26-3)8-6-14)19(22)13-25-20(23)17-10-9-16(27-4)11-18(17)24-2/h5-11H,12-13H2,1-4H3
InChIKeyASMYTGKAYRMVFD-UHFFFAOYSA-N
XLogP3.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768987
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343215
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870166
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 55372413
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644632
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582
2-(2-methoxyphenoxy)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 78771599
methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate
CID 8807970
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11926444
(4-chlorophenyl)methyl 2-methoxy-4-methylsulfanylbenzoate
CID 23732208
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289012
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014248

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 9200721) is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is ASMYTGKAYRMVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S2/c1-21(12-14-5-7-15(26-3)8-6-14)19(22)13-25-20(23)17-10-9-16(27-4)11-18(17)24-2/h5-11H,12-13H2,1-4H3.
What are the key properties of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 405.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 9200721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).