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

C18H19NO4S — CID 7976711

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19NO4S/c1-21-15-6-3-2-5-14(15)19-18(20)12-24-13-7-8-16-17(11-13)23-10-4-9-22-16/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,19,20)
InChIKeyTZMYKSFHZPFVAO-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.59
Rot. Bonds5

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide (PubChem CID 7976711) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
PubChem CID7976711
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19NO4S/c1-21-15-6-3-2-5-14(15)19-18(20)12-24-13-7-8-16-17(11-13)23-10-4-9-22-16/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,19,20)
InChIKeyTZMYKSFHZPFVAO-UHFFFAOYSA-N
XLogP3.59
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,5-dimethoxyphenyl)acetamide
CID 7652740
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 7976548
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 29371198
N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide
CID 55402161
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043
[2-(2-methoxyanilino)-2-oxoethyl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892605
N-(2,6-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976693
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-tert-butylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 7847474

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide (CID 7976711) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide?
The InChIKey is TZMYKSFHZPFVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-21-15-6-3-2-5-14(15)19-18(20)12-24-13-7-8-16-17(11-13)23-10-4-9-22-16/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,19,20).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 345.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 7976711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).