2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide

C19H17ClN2O3S — CID 7612486

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide
SMILESN#Cc1ccccc1NC(=O)CSCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H17ClN2O3S/c20-15-8-13(9-17-19(15)25-7-3-6-24-17)11-26-12-18(23)22-16-5-2-1-4-14(16)10-21/h1-2,4-5,8-9H,3,6-7,11-12H2,(H,22,23)
InChIKeySLDQCWVAJBMSPF-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.24
Rot. Bonds5

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide (PubChem CID 7612486) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide
PubChem CID7612486
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide
SMILESN#Cc1ccccc1NC(=O)CSCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H17ClN2O3S/c20-15-8-13(9-17-19(15)25-7-3-6-24-17)11-26-12-18(23)22-16-5-2-1-4-14(16)10-21/h1-2,4-5,8-9H,3,6-7,11-12H2,(H,22,23)
InChIKeySLDQCWVAJBMSPF-UHFFFAOYSA-N
XLogP4.24
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide with MolForge

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Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2-fluorophenyl)acetamide
CID 8968598
4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide
CID 8970028
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51283353
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55395257
2-(2-chlorophenyl)sulfanyl-N-(2-cyanophenyl)acetamide
CID 2390775
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46664322
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192448

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide (CID 7612486) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide is N#Cc1ccccc1NC(=O)CSCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide?
The InChIKey is SLDQCWVAJBMSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-15-8-13(9-17-19(15)25-7-3-6-24-17)11-26-12-18(23)22-16-5-2-1-4-14(16)10-21/h1-2,4-5,8-9H,3,6-7,11-12H2,(H,22,23).
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide has a molecular weight of 388.88 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-(2-cyanophenyl)acetamide is sourced from PubChem (CID 7612486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).