7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine

C14H11BrN2S — CID 154111953

IUPAC7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine
SMILESBrc1ccc2c(c1)C(c1ccccn1)=NCCS2
InChIInChI=1S/C14H11BrN2S/c15-10-4-5-13-11(9-10)14(17-7-8-18-13)12-3-1-2-6-16-12/h1-6,9H,7-8H2
InChIKeyAJOGEZHHNFUDSH-UHFFFAOYSA-N
MW319.23 g/mol
LogP3.79
Rot. Bonds1

About 7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine

7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine (PubChem CID 154111953) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine.

Molecular Properties

Compound Name7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine
PubChem CID154111953
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine
SMILESBrc1ccc2c(c1)C(c1ccccn1)=NCCS2
InChIInChI=1S/C14H11BrN2S/c15-10-4-5-13-11(9-10)14(17-7-8-18-13)12-3-1-2-6-16-12/h1-6,9H,7-8H2
InChIKeyAJOGEZHHNFUDSH-UHFFFAOYSA-N
XLogP3.79
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine?
The IUPAC name of 7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine (CID 154111953) is 7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine.
What is the SMILES notation for 7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine?
The canonical SMILES for 7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine is Brc1ccc2c(c1)C(c1ccccn1)=NCCS2.
What is the InChIKey of 7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine?
The InChIKey is AJOGEZHHNFUDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c15-10-4-5-13-11(9-10)14(17-7-8-18-13)12-3-1-2-6-16-12/h1-6,9H,7-8H2.
What are the key properties of 7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine?
7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine has a molecular weight of 319.23 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine is sourced from PubChem (CID 154111953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).