11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride

C19H22ClNO3S — CID 13456021

IUPAC11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride
SMILESCN(C)CCSC1c2ccccc2COc2ccc(C(=O)O)cc21.Cl
InChIInChI=1S/C19H21NO3S.ClH/c1-20(2)9-10-24-18-15-6-4-3-5-14(15)12-23-17-8-7-13(19(21)22)11-16(17)18;/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22);1H
InChIKeyCVISAEOVOWVSAF-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.08
Rot. Bonds5

About 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride

11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride (PubChem CID 13456021) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride
PubChem CID13456021
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride
SMILESCN(C)CCSC1c2ccccc2COc2ccc(C(=O)O)cc21.Cl
InChIInChI=1S/C19H21NO3S.ClH/c1-20(2)9-10-24-18-15-6-4-3-5-14(15)12-23-17-8-7-13(19(21)22)11-16(17)18;/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22);1H
InChIKeyCVISAEOVOWVSAF-UHFFFAOYSA-N
XLogP4.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride?
The IUPAC name of 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride (CID 13456021) is 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride is CN(C)CCSC1c2ccccc2COc2ccc(C(=O)O)cc21.Cl.
What is the InChIKey of 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride?
The InChIKey is CVISAEOVOWVSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S.ClH/c1-20(2)9-10-24-18-15-6-4-3-5-14(15)12-23-17-8-7-13(19(21)22)11-16(17)18;/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22);1H.
What are the key properties of 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride?
11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride has a molecular weight of 379.91 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 13456021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).