1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate

C20H19NO5S — CID 55885872

IUPAC1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCc2csc3ccccc23)cc1OC
InChIInChI=1S/C20H19NO5S/c1-24-16-8-7-13(9-17(16)25-2)20(23)21-10-19(22)26-11-14-12-27-18-6-4-3-5-15(14)18/h3-9,12H,10-11H2,1-2H3,(H,21,23)
InChIKeyYBACSIXJXQEARS-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.39
Rot. Bonds7

About 1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate

1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate (PubChem CID 55885872) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
PubChem CID55885872
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCc2csc3ccccc23)cc1OC
InChIInChI=1S/C20H19NO5S/c1-24-16-8-7-13(9-17(16)25-2)20(23)21-10-19(22)26-11-14-12-27-18-6-4-3-5-15(14)18/h3-9,12H,10-11H2,1-2H3,(H,21,23)
InChIKeyYBACSIXJXQEARS-UHFFFAOYSA-N
XLogP3.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(1-benzothiophen-3-ylmethyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90062100
(2,6-dichlorophenyl)methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 8933305
1-benzothiophen-3-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate
CID 55886268
N-[2-[(2E)-2-(1-benzothiophen-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;ethane
CID 144580150
1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55884820
naphthalen-1-ylmethyl 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899325
3-[2-(3,4-dimethoxyphenyl)prop-2-enyl]-1-benzothiophene
CID 141154304
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 55785516
N-[2-[(2Z)-2-[1-(1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide;N-[2-[(2E)-2-[1-(1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 144580105
propyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46526157
4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline
CID 63744670
(5-acetyl-2-methoxyphenyl)methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7882051

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate (CID 55885872) is 1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCc2csc3ccccc23)cc1OC.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The InChIKey is YBACSIXJXQEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-24-16-8-7-13(9-17(16)25-2)20(23)21-10-19(22)26-11-14-12-27-18-6-4-3-5-15(14)18/h3-9,12H,10-11H2,1-2H3,(H,21,23).
What are the key properties of 1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate?
1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate has a molecular weight of 385.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 55885872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).