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

C22H19NS — CID 2728660

IUPAC2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESCc1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H19NS/c1-16-11-13-18(14-12-16)22-15-20(17-7-3-2-4-8-17)23-19-9-5-6-10-21(19)24-22/h2-14,22H,15H2,1H3
InChIKeyBDUFIUKJOJCAHE-UHFFFAOYSA-N
MW329.47 g/mol
LogP6.35
Rot. Bonds2

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

2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 2728660) has the molecular formula C22H19NS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID2728660
Molecular FormulaC22H19NS
Molecular Weight329.47 g/mol
Exact Mass329.12
IUPAC Name2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESCc1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H19NS/c1-16-11-13-18(14-12-16)22-15-20(17-7-3-2-4-8-17)23-19-9-5-6-10-21(19)24-22/h2-14,22H,15H2,1H3
InChIKeyBDUFIUKJOJCAHE-UHFFFAOYSA-N
XLogP6.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine (CID 2728660) is 2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine is Cc1ccc(C2CC(c3ccccc3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is BDUFIUKJOJCAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS/c1-16-11-13-18(14-12-16)22-15-20(17-7-3-2-4-8-17)23-19-9-5-6-10-21(19)24-22/h2-14,22H,15H2,1H3.
What are the key properties of 2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine?
2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 329.47 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 2728660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).