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

C21H24ClNO3S — CID 71256074

IUPACethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2c(s1)C(=C1CCN(C)CC1)c1ccccc1OC2.Cl
InChIInChI=1S/C21H23NO3S.ClH/c1-3-24-21(23)18-12-15-13-25-17-7-5-4-6-16(17)19(20(15)26-18)14-8-10-22(2)11-9-14;/h4-7,12H,3,8-11,13H2,1-2H3;1H
InChIKeyGHFPHLQKZKSMJB-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.77
Rot. Bonds2

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

ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride (PubChem CID 71256074) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
PubChem CID71256074
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Nameethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2c(s1)C(=C1CCN(C)CC1)c1ccccc1OC2.Cl
InChIInChI=1S/C21H23NO3S.ClH/c1-3-24-21(23)18-12-15-13-25-17-7-5-4-6-16(17)19(20(15)26-18)14-8-10-22(2)11-9-14;/h4-7,12H,3,8-11,13H2,1-2H3;1H
InChIKeyGHFPHLQKZKSMJB-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride (CID 71256074) is ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride is CCOC(=O)c1cc2c(s1)C(=C1CCN(C)CC1)c1ccccc1OC2.Cl.
What is the InChIKey of ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride?
The InChIKey is GHFPHLQKZKSMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S.ClH/c1-3-24-21(23)18-12-15-13-25-17-7-5-4-6-16(17)19(20(15)26-18)14-8-10-22(2)11-9-14;/h4-7,12H,3,8-11,13H2,1-2H3;1H.
What are the key properties of ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride?
ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(1-methylpiperidin-4-ylidene)-4H-thieno[3,2-c][1]benzoxepine-2-carboxylate;hydrochloride is sourced from PubChem (CID 71256074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).