4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine

C21H16BrNS — CID 2728663

IUPAC4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESBrc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1
InChIInChI=1S/C21H16BrNS/c22-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)24-20-9-5-4-8-18(20)23-19/h1-13,21H,14H2
InChIKeyDBUUTQFBKDPJHS-UHFFFAOYSA-N
MW394.34 g/mol
LogP6.81
Rot. Bonds2

About 4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine

4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 2728663) has the molecular formula C21H16BrNS and a molecular weight of 394.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID2728663
Molecular FormulaC21H16BrNS
Molecular Weight394.34 g/mol
Exact Mass393.02
IUPAC Name4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESBrc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1
InChIInChI=1S/C21H16BrNS/c22-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)24-20-9-5-4-8-18(20)23-19/h1-13,21H,14H2
InChIKeyDBUUTQFBKDPJHS-UHFFFAOYSA-N
XLogP6.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine (CID 2728663) is 4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine is Brc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is DBUUTQFBKDPJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNS/c22-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)24-20-9-5-4-8-18(20)23-19/h1-13,21H,14H2.
What are the key properties of 4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 394.34 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 2728663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).