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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Related Compounds

7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine
CID 118689002
(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazine
CID 12612400
8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21487149
(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135721044
2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride
CID 19866
(NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine
CID 88720010
acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028878
methyl 2-[(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoate
CID 54203391
1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate
CID 142028882
N-(7-bromo-4-oxido-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-2-yl)-N-methylnitrous amide
CID 88820974
3-(5-bromo-2-chlorophenyl)-4-pyridin-2-yl-1,2-oxazol-5-amine
CID 80521611
3,6-dibromo-1,8-dipyridin-2-yl-9H-carbazole
CID 102596077

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).