3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride

C21H24ClNO3S — CID 71256076

IUPAC3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride
SMILESCCc1c(C(=O)O)sc2c1COc1ccccc1C2=C1CCN(C)CC1.Cl
InChIInChI=1S/C21H23NO3S.ClH/c1-3-14-16-12-25-17-7-5-4-6-15(17)18(13-8-10-22(2)11-9-13)19(16)26-20(14)21(23)24;/h4-7H,3,8-12H2,1-2H3,(H,23,24);1H
InChIKeyLEKWFKZQKMOBND-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.85
Rot. Bonds2

About 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride

3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride (PubChem CID 71256076) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride
PubChem CID71256076
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Name3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride
SMILESCCc1c(C(=O)O)sc2c1COc1ccccc1C2=C1CCN(C)CC1.Cl
InChIInChI=1S/C21H23NO3S.ClH/c1-3-14-16-12-25-17-7-5-4-6-15(17)18(13-8-10-22(2)11-9-13)19(16)26-20(14)21(23)24;/h4-7H,3,8-12H2,1-2H3,(H,23,24);1H
InChIKeyLEKWFKZQKMOBND-UHFFFAOYSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
CID 71256074
4-(2-bromo-4H-thieno[3,2-c][1]benzoxepin-10-ylidene)-1-methylpiperidine;hydrobromide
CID 161222996
4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid
CID 68784216
2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride
CID 67914042
2-[11-(1-methylpiperidin-4-ylidene)-6H-benzo[c][1]benzoxepin-2-yl]propanoic acid;hydrochloride
CID 24899249
1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 10367338
2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid
CID 11546585
ethane;1-methyl-4-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidine
CID 90926710
4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 10136868
methyl 2-[[10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepin-8-yl]oxy]acetate;hydrochloride
CID 140559182
10-(1-methylpiperidin-4-ylidene)-9H-anthracen-9-ol;hydrochloride
CID 138399043
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 56517535

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride (CID 71256076) is 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride is CCc1c(C(=O)O)sc2c1COc1ccccc1C2=C1CCN(C)CC1.Cl.
What is the InChIKey of 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride?
The InChIKey is LEKWFKZQKMOBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S.ClH/c1-3-14-16-12-25-17-7-5-4-6-15(17)18(13-8-10-22(2)11-9-13)19(16)26-20(14)21(23)24;/h4-7H,3,8-12H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride?
3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 71256076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).