methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride

C21H24ClNO4S — CID 140559182

IUPACmethyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc2c(c1)C(=C1CCN(C)CC1)c1sccc1CO2.Cl
InChIInChI=1S/C21H23NO4S.ClH/c1-22-8-5-14(6-9-22)20-17-11-16(25-13-19(23)24-2)3-4-18(17)26-12-15-7-10-27-21(15)20;/h3-4,7,10-11H,5-6,8-9,12-13H2,1-2H3;1H
InChIKeyBZXABIJGHWXXFD-UHFFFAOYSA-N
MW421.95 g/mol
LogP4.14
Rot. Bonds3

About methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride

methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride (PubChem CID 140559182) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride
PubChem CID140559182
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Namemethyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc2c(c1)C(=C1CCN(C)CC1)c1sccc1CO2.Cl
InChIInChI=1S/C21H23NO4S.ClH/c1-22-8-5-14(6-9-22)20-17-11-16(25-13-19(23)24-2)3-4-18(17)26-12-15-7-10-27-21(15)20;/h3-4,7,10-11H,5-6,8-9,12-13H2,1-2H3;1H
InChIKeyBZXABIJGHWXXFD-UHFFFAOYSA-N
XLogP4.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride with MolForge

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Related Compounds

methyl 2-[10-[1-[2-(methanesulfonamido)ethyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetate
CID 90850820
methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride
CID 140559169
8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-one;4-(8-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine
CID 158197436
2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid
CID 68571836
ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
CID 71256074
methyl 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]acetate
CID 17233891
2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride
CID 24899249
methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate
CID 143267988
methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 122470217
ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine
CID 90926710
methyl 2-[(4-oxo-1-propanoyl-2,3-dihydroquinolin-6-yl)oxy]acetate
CID 21294790

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride (CID 140559182) is methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride is COC(=O)COc1ccc2c(c1)C(=C1CCN(C)CC1)c1sccc1CO2.Cl.
What is the InChIKey of methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride?
The InChIKey is BZXABIJGHWXXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S.ClH/c1-22-8-5-14(6-9-22)20-17-11-16(25-13-19(23)24-2)3-4-18(17)26-12-15-7-10-27-21(15)20;/h3-4,7,10-11H,5-6,8-9,12-13H2,1-2H3;1H.
What are the key properties of methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride?
methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride has a molecular weight of 421.95 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride is sourced from PubChem (CID 140559182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).