4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C17H13BrClN3O2S — CID 165369569

IUPAC4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCN(c2nc(Cl)c3cc(Br)ccc3n2)Cc2ccccc21
InChIInChI=1S/C17H13BrClN3O2S/c18-12-5-6-14-13(9-12)16(19)21-17(20-14)22-7-8-25(23,24)15-4-2-1-3-11(15)10-22/h1-6,9H,7-8,10H2
InChIKeyBLVVXMMIHJXNME-UHFFFAOYSA-N
MW438.73 g/mol
LogP3.84
Rot. Bonds1

About 4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 165369569) has the molecular formula C17H13BrClN3O2S and a molecular weight of 438.73 g/mol. Its IUPAC name is 4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID165369569
Molecular FormulaC17H13BrClN3O2S
Molecular Weight438.73 g/mol
Exact Mass436.96
IUPAC Name4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCN(c2nc(Cl)c3cc(Br)ccc3n2)Cc2ccccc21
InChIInChI=1S/C17H13BrClN3O2S/c18-12-5-6-14-13(9-12)16(19)21-17(20-14)22-7-8-25(23,24)15-4-2-1-3-11(15)10-22/h1-6,9H,7-8,10H2
InChIKeyBLVVXMMIHJXNME-UHFFFAOYSA-N
XLogP3.84
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.73
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 165369569) is 4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is O=S1(=O)CCN(c2nc(Cl)c3cc(Br)ccc3n2)Cc2ccccc21.
What is the InChIKey of 4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is BLVVXMMIHJXNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O2S/c18-12-5-6-14-13(9-12)16(19)21-17(20-14)22-7-8-25(23,24)15-4-2-1-3-11(15)10-22/h1-6,9H,7-8,10H2.
What are the key properties of 4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 438.73 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-chloroquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 165369569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).