1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone

C21H20N2O3S — CID 40680000

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H20N2O3S/c1-23-17(15-6-3-2-4-7-15)13-22-21(23)27-14-18(24)16-8-9-19-20(12-16)26-11-5-10-25-19/h2-4,6-9,12-13H,5,10-11,14H2,1H3
InChIKeyYTHGVJSZVBEBNZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.22
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone (PubChem CID 40680000) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
PubChem CID40680000
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H20N2O3S/c1-23-17(15-6-3-2-4-7-15)13-22-21(23)27-14-18(24)16-8-9-19-20(12-16)26-11-5-10-25-19/h2-4,6-9,12-13H,5,10-11,14H2,1H3
InChIKeyYTHGVJSZVBEBNZ-UHFFFAOYSA-N
XLogP4.22
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40671169
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 18569095
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 100818191
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17445915
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2811833
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 17392631
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 22587230
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 11496523
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 53097487
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 9290069
N-cyclohexyl-N-ethyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 55374229

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone (CID 40680000) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone is Cn1c(-c2ccccc2)cnc1SCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The InChIKey is YTHGVJSZVBEBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-23-17(15-6-3-2-4-7-15)13-22-21(23)27-14-18(24)16-8-9-19-20(12-16)26-11-5-10-25-19/h2-4,6-9,12-13H,5,10-11,14H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone has a molecular weight of 380.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 40680000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).