4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine

C19H17BrN2S — CID 71255470

IUPAC4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCc1ccc2nc(N3CCSc4ccccc4C3)cc(Br)c2c1
InChIInChI=1S/C19H17BrN2S/c1-13-6-7-17-15(10-13)16(20)11-19(21-17)22-8-9-23-18-5-3-2-4-14(18)12-22/h2-7,10-11H,8-9,12H2,1H3
InChIKeyIKIXIEZTILWTEX-UHFFFAOYSA-N
MW385.33 g/mol
LogP5.42
Rot. Bonds1

About 4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine

4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 71255470) has the molecular formula C19H17BrN2S and a molecular weight of 385.33 g/mol. Its IUPAC name is 4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine
PubChem CID71255470
Molecular FormulaC19H17BrN2S
Molecular Weight385.33 g/mol
Exact Mass384.03
IUPAC Name4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCc1ccc2nc(N3CCSc4ccccc4C3)cc(Br)c2c1
InChIInChI=1S/C19H17BrN2S/c1-13-6-7-17-15(10-13)16(20)11-19(21-17)22-8-9-23-18-5-3-2-4-14(18)12-22/h2-7,10-11H,8-9,12H2,1H3
InChIKeyIKIXIEZTILWTEX-UHFFFAOYSA-N
XLogP5.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.33
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine (CID 71255470) is 4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine is Cc1ccc2nc(N3CCSc4ccccc4C3)cc(Br)c2c1.
What is the InChIKey of 4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is IKIXIEZTILWTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2S/c1-13-6-7-17-15(10-13)16(20)11-19(21-17)22-8-9-23-18-5-3-2-4-14(18)12-22/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine?
4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 385.33 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-6-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 71255470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).