ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate

C20H23NO5S — CID 46769416

IUPACethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)Sc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H23NO5S/c1-5-26-20(23)14-7-6-8-15(11-14)21-19(22)13(2)27-16-9-10-17(24-3)18(12-16)25-4/h6-13H,5H2,1-4H3,(H,21,22)
InChIKeyWZVSAOLVQCDVLB-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.00
Rot. Bonds8

About ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate

ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate (PubChem CID 46769416) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate
PubChem CID46769416
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Nameethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(C)Sc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H23NO5S/c1-5-26-20(23)14-7-6-8-15(11-14)21-19(22)13(2)27-16-9-10-17(24-3)18(12-16)25-4/h6-13H,5H2,1-4H3,(H,21,22)
InChIKeyWZVSAOLVQCDVLB-UHFFFAOYSA-N
XLogP4.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 30400035
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide
CID 28570664
ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23100860
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94027359
methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate
CID 99952176
ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907297
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-naphthalen-1-ylpropanamide
CID 94019708

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate (CID 46769416) is ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C(C)Sc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate?
The InChIKey is WZVSAOLVQCDVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-5-26-20(23)14-7-6-8-15(11-14)21-19(22)13(2)27-16-9-10-17(24-3)18(12-16)25-4/h6-13H,5H2,1-4H3,(H,21,22).
What are the key properties of ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate?
ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate has a molecular weight of 389.47 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 46769416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).