2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C20H23NO5S — CID 2708596

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H23NO5S/c1-23-16-5-3-14(11-18(16)24-2)7-8-21-20(22)13-27-15-4-6-17-19(12-15)26-10-9-25-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,22)
InChIKeyWXMYRMMXEZRHES-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.93
Rot. Bonds8

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 2708596) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID2708596
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H23NO5S/c1-23-16-5-3-14(11-18(16)24-2)7-8-21-20(22)13-27-15-4-6-17-19(12-15)26-10-9-25-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,22)
InChIKeyWXMYRMMXEZRHES-UHFFFAOYSA-N
XLogP2.93
TPSA66.02 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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976544
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823931
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 16600990
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109027867
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 2983601
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 16600197
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9459038
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9458091
N-[2-(4-aminophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119548831

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 2708596) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is WXMYRMMXEZRHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-23-16-5-3-14(11-18(16)24-2)7-8-21-20(22)13-27-15-4-6-17-19(12-15)26-10-9-25-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,22).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 389.47 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 2708596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).