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

C21H24ClNO3S — CID 140559169

IUPACmethyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1ccc2c(c1)C(=C1CCN(C)CC1)c1ccsc1CO2.Cl
InChIInChI=1S/C21H23NO3S.ClH/c1-22-8-5-15(6-9-22)21-16-7-10-26-19(16)13-25-18-4-3-14(11-17(18)21)12-20(23)24-2;/h3-4,7,10-11H,5-6,8-9,12-13H2,1-2H3;1H
InChIKeyUFZLADNDPJNBDZ-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.31
Rot. Bonds2

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

methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride (PubChem CID 140559169) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride
PubChem CID140559169
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Namemethyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1ccc2c(c1)C(=C1CCN(C)CC1)c1ccsc1CO2.Cl
InChIInChI=1S/C21H23NO3S.ClH/c1-22-8-5-15(6-9-22)21-16-7-10-26-19(16)13-25-18-4-3-14(11-17(18)21)12-20(23)24-2;/h3-4,7,10-11H,5-6,8-9,12-13H2,1-2H3;1H
InChIKeyUFZLADNDPJNBDZ-UHFFFAOYSA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]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[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride
CID 140559182
2-[10-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]-4H-thieno[3,2-c][1]benzoxepin-8-yl]acetic acid
CID 68571836
methyl 2-(10-hydroxy-4,10-dihydrothieno[3,2-c][1]benzoxepin-8-yl)acetate
CID 15125203
ethyl 4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidine-1-carboxylate
CID 58820385
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
ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate
CID 144714408
(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 131714551
(2-amino-2-oxoethyl) 2-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]acetate
CID 173087477
methyl 2-(9-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)acetate
CID 12902573
ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
CID 71256074
tert-butyl N-[2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-5-yl]carbamate
CID 68785463

Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride (CID 140559169) is methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride is COC(=O)Cc1ccc2c(c1)C(=C1CCN(C)CC1)c1ccsc1CO2.Cl.
What is the InChIKey of methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride?
The InChIKey is UFZLADNDPJNBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S.ClH/c1-22-8-5-15(6-9-22)21-16-7-10-26-19(16)13-25-18-4-3-14(11-17(18)21)12-20(23)24-2;/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[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride?
methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-(1-methylpiperidin-4-ylidene)-4H-thieno[2,3-c][1]benzoxepin-8-yl]acetate;hydrochloride is sourced from PubChem (CID 140559169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).