2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide

C19H21NO5S — CID 7652740

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H21NO5S/c1-22-13-4-6-16(23-2)15(10-13)20-19(21)12-26-14-5-7-17-18(11-14)25-9-3-8-24-17/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,21)
InChIKeyJQWMJDJNLGBNML-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.60
Rot. Bonds6

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 7652740) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID7652740
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H21NO5S/c1-22-13-4-6-16(23-2)15(10-13)20-19(21)12-26-14-5-7-17-18(11-14)25-9-3-8-24-17/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,21)
InChIKeyJQWMJDJNLGBNML-UHFFFAOYSA-N
XLogP3.60
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 7976711
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 8907113
N-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2609676
2-(4-chlorophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 846639
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 7976548
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
N-(4-tert-butylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652743
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7976705
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 7744036

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide (CID 7652740) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CSc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is JQWMJDJNLGBNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-22-13-4-6-16(23-2)15(10-13)20-19(21)12-26-14-5-7-17-18(11-14)25-9-3-8-24-17/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,20,21).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 375.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 7652740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).