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

C20H16N2OS — CID 44587542

IUPAC3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1cccc(C2=Nc3ccccc3SC(c3cccnc3)C2)c1
InChIInChI=1S/C20H16N2OS/c23-16-7-3-5-14(11-16)18-12-20(15-6-4-10-21-13-15)24-19-9-2-1-8-17(19)22-18/h1-11,13,20,23H,12H2
InChIKeyWGBOCONCDWIVTA-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.15
Rot. Bonds2

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

3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (PubChem CID 44587542) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.

Molecular Properties

Compound Name3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
PubChem CID44587542
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1cccc(C2=Nc3ccccc3SC(c3cccnc3)C2)c1
InChIInChI=1S/C20H16N2OS/c23-16-7-3-5-14(11-16)18-12-20(15-6-4-10-21-13-15)24-19-9-2-1-8-17(19)22-18/h1-11,13,20,23H,12H2
InChIKeyWGBOCONCDWIVTA-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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The IUPAC name of 3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (CID 44587542) is 3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.
What is the SMILES notation for 3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The canonical SMILES for 3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is Oc1cccc(C2=Nc3ccccc3SC(c3cccnc3)C2)c1.
What is the InChIKey of 3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The InChIKey is WGBOCONCDWIVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c23-16-7-3-5-14(11-16)18-12-20(15-6-4-10-21-13-15)24-19-9-2-1-8-17(19)22-18/h1-11,13,20,23H,12H2.
What are the key properties of 3-(2-pyridin-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
3-(2-pyridin-3-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-3-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is sourced from PubChem (CID 44587542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).