11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride

C18H21ClN2S — CID 67834687

IUPAC11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride
SMILESCl.c1ccc2c(c1)CSc1ccccc1N2C[C@@H]1CCCN1
InChIInChI=1S/C18H20N2S.ClH/c1-2-8-16-14(6-1)13-21-18-10-4-3-9-17(18)20(16)12-15-7-5-11-19-15;/h1-4,6,8-10,15,19H,5,7,11-13H2;1H/t15-;/m0./s1
InChIKeyCQFYCOFFLXEYLR-RSAXXLAASA-N
MW332.90 g/mol
LogP4.60
Rot. Bonds2

About 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride

11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride (PubChem CID 67834687) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride.

Molecular Properties

Compound Name11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride
PubChem CID67834687
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride
SMILESCl.c1ccc2c(c1)CSc1ccccc1N2C[C@@H]1CCCN1
InChIInChI=1S/C18H20N2S.ClH/c1-2-8-16-14(6-1)13-21-18-10-4-3-9-17(18)20(16)12-15-7-5-11-19-15;/h1-4,6,8-10,15,19H,5,7,11-13H2;1H/t15-;/m0./s1
InChIKeyCQFYCOFFLXEYLR-RSAXXLAASA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride?
The IUPAC name of 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride (CID 67834687) is 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride.
What is the SMILES notation for 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride?
The canonical SMILES for 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride is Cl.c1ccc2c(c1)CSc1ccccc1N2C[C@@H]1CCCN1.
What is the InChIKey of 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride?
The InChIKey is CQFYCOFFLXEYLR-RSAXXLAASA-N. The full InChI is InChI=1S/C18H20N2S.ClH/c1-2-8-16-14(6-1)13-21-18-10-4-3-9-17(18)20(16)12-15-7-5-11-19-15;/h1-4,6,8-10,15,19H,5,7,11-13H2;1H/t15-;/m0./s1.
What are the key properties of 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride?
11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride has a molecular weight of 332.90 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine;hydrochloride is sourced from PubChem (CID 67834687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).