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

C20H16N2OS — CID 44587543

IUPAC3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1cccc(C2=Nc3ccccc3SC(c3ccncc3)C2)c1
InChIInChI=1S/C20H16N2OS/c23-16-5-3-4-15(12-16)18-13-20(14-8-10-21-11-9-14)24-19-7-2-1-6-17(19)22-18/h1-12,20,23H,13H2
InChIKeyYYGJKNMDBGPVCJ-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.15
Rot. Bonds2

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

3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (PubChem CID 44587543) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.

Molecular Properties

Compound Name3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
PubChem CID44587543
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1cccc(C2=Nc3ccccc3SC(c3ccncc3)C2)c1
InChIInChI=1S/C20H16N2OS/c23-16-5-3-4-15(12-16)18-13-20(14-8-10-21-11-9-14)24-19-7-2-1-6-17(19)22-18/h1-12,20,23H,13H2
InChIKeyYYGJKNMDBGPVCJ-UHFFFAOYSA-N
XLogP5.15
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol 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 3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The IUPAC name of 3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (CID 44587543) is 3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.
What is the SMILES notation for 3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The canonical SMILES for 3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is Oc1cccc(C2=Nc3ccccc3SC(c3ccncc3)C2)c1.
What is the InChIKey of 3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The InChIKey is YYGJKNMDBGPVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c23-16-5-3-4-15(12-16)18-13-20(14-8-10-21-11-9-14)24-19-7-2-1-6-17(19)22-18/h1-12,20,23H,13H2.
What are the key properties of 3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol has a molecular weight of 332.43 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is sourced from PubChem (CID 44587543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).