11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine

C18H20N2S — CID 19981909

IUPAC11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine
SMILESc1ccc2c(c1)CSc1ccccc1N2CC1CCCN1
InChIInChI=1S/C18H20N2S/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
InChIKeyOTJYOOSWQZHATF-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.18
Rot. Bonds2

About 11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine

11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine (PubChem CID 19981909) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine.

Molecular Properties

Compound Name11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine
PubChem CID19981909
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine
SMILESc1ccc2c(c1)CSc1ccccc1N2CC1CCCN1
InChIInChI=1S/C18H20N2S/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
InChIKeyOTJYOOSWQZHATF-UHFFFAOYSA-N
XLogP4.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine?
The IUPAC name of 11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine (CID 19981909) is 11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine.
What is the SMILES notation for 11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine?
The canonical SMILES for 11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine is c1ccc2c(c1)CSc1ccccc1N2CC1CCCN1.
What is the InChIKey of 11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine?
The InChIKey is OTJYOOSWQZHATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/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.
What are the key properties of 11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine?
11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine has a molecular weight of 296.44 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(pyrrolidin-2-ylmethyl)-6H-benzo[c][1,5]benzothiazepine is sourced from PubChem (CID 19981909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).