methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate

C20H23NO5S — CID 8807970

IUPACmethyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N(C)Cc2ccc(SC)cc2)c(OC)c1
InChIInChI=1S/C20H23NO5S/c1-21(12-14-5-8-16(27-4)9-6-14)19(22)13-26-17-10-7-15(20(23)25-3)11-18(17)24-2/h5-11H,12-13H2,1-4H3
InChIKeyAKNHVQLNBJNEQQ-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.24
Rot. Bonds8

About methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate

methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate (PubChem CID 8807970) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate
PubChem CID8807970
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N(C)Cc2ccc(SC)cc2)c(OC)c1
InChIInChI=1S/C20H23NO5S/c1-21(12-14-5-8-16(27-4)9-6-14)19(22)13-26-17-10-7-15(20(23)25-3)11-18(17)24-2/h5-11H,12-13H2,1-4H3
InChIKeyAKNHVQLNBJNEQQ-UHFFFAOYSA-N
XLogP3.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyphenoxy)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 78771599
4-ethoxy-3-methoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 78771375
methyl 4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethoxy]benzoate
CID 7965611
methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
CID 18189723
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721
3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 27788045
methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate
CID 37418458
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 55373143
[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
methyl 3-[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethoxy]-4-methylbenzoate
CID 55560836
N-[(4-cyanophenyl)methyl]-2-(2-methoxy-4-methylphenoxy)-N-methylacetamide
CID 39858381

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate (CID 8807970) is methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N(C)Cc2ccc(SC)cc2)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate?
The InChIKey is AKNHVQLNBJNEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-21(12-14-5-8-16(27-4)9-6-14)19(22)13-26-17-10-7-15(20(23)25-3)11-18(17)24-2/h5-11H,12-13H2,1-4H3.
What are the key properties of methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate?
methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate has a molecular weight of 389.47 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 8807970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).