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

C24H20BrN3OS — CID 71255080

IUPAC4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine
SMILESBrc1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C24H20BrN3OS/c25-19-10-11-21-20(14-19)23(29-16-17-6-2-1-3-7-17)27-24(26-21)28-12-13-30-22-9-5-4-8-18(22)15-28/h1-11,14H,12-13,15-16H2
InChIKeyDUJNHQWKWVVSIN-UHFFFAOYSA-N
MW478.42 g/mol
LogP6.08
Rot. Bonds4

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

4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 71255080) has the molecular formula C24H20BrN3OS and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine
PubChem CID71255080
Molecular FormulaC24H20BrN3OS
Molecular Weight478.42 g/mol
Exact Mass477.05
IUPAC Name4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine
SMILESBrc1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1
InChIInChI=1S/C24H20BrN3OS/c25-19-10-11-21-20(14-19)23(29-16-17-6-2-1-3-7-17)27-24(26-21)28-12-13-30-22-9-5-4-8-18(22)15-28/h1-11,14H,12-13,15-16H2
InChIKeyDUJNHQWKWVVSIN-UHFFFAOYSA-N
XLogP6.08
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine (CID 71255080) is 4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine is Brc1ccc2nc(N3CCSc4ccccc4C3)nc(OCc3ccccc3)c2c1.
What is the InChIKey of 4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is DUJNHQWKWVVSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3OS/c25-19-10-11-21-20(14-19)23(29-16-17-6-2-1-3-7-17)27-24(26-21)28-12-13-30-22-9-5-4-8-18(22)15-28/h1-11,14H,12-13,15-16H2.
What are the key properties of 4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine?
4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 478.42 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-phenylmethoxyquinazolin-2-yl)-3,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 71255080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).