[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

C21H18O5S — CID 8666544

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)sc2ccccc12
InChIInChI=1S/C21H18O5S/c1-13-15-5-2-3-6-19(15)27-20(13)21(23)26-12-16(22)14-7-8-17-18(11-14)25-10-4-9-24-17/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyWDINDLRUSKBXIK-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.41
Rot. Bonds4

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666544) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666544
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)sc2ccccc12
InChIInChI=1S/C21H18O5S/c1-13-15-5-2-3-6-19(15)27-20(13)21(23)26-12-16(22)14-7-8-17-18(11-14)25-10-4-9-24-17/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyWDINDLRUSKBXIK-UHFFFAOYSA-N
XLogP4.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666150
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666477
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 42038893
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666075
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668089
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666581
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841021
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387105
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137400
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666544) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)c2ccc3c(c2)OCCCO3)sc2ccccc12.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is WDINDLRUSKBXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5S/c1-13-15-5-2-3-6-19(15)27-20(13)21(23)26-12-16(22)14-7-8-17-18(11-14)25-10-4-9-24-17/h2-3,5-8,11H,4,9-10,12H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 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-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).