4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol

C21H17NOS — CID 2728665

IUPAC4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1
InChIInChI=1S/C21H17NOS/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)24-20-9-5-4-8-18(20)22-19/h1-13,21,23H,14H2
InChIKeyJXJGDFRTVLTJPC-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.75
Rot. Bonds2

About 4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol

4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (PubChem CID 2728665) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.

Molecular Properties

Compound Name4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
PubChem CID2728665
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1
InChIInChI=1S/C21H17NOS/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)24-20-9-5-4-8-18(20)22-19/h1-13,21,23H,14H2
InChIKeyJXJGDFRTVLTJPC-UHFFFAOYSA-N
XLogP5.75
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The IUPAC name of 4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (CID 2728665) is 4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.
What is the SMILES notation for 4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The canonical SMILES for 4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is Oc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1.
What is the InChIKey of 4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The InChIKey is JXJGDFRTVLTJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)24-20-9-5-4-8-18(20)22-19/h1-13,21,23H,14H2.
What are the key properties of 4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol has a molecular weight of 331.44 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is sourced from PubChem (CID 2728665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).