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

C21H17NOS — CID 3706065

IUPAC2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1ccccc1C1=Nc2ccccc2SC(c2ccccc2)C1
InChIInChI=1S/C21H17NOS/c23-19-12-6-4-10-16(19)18-14-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)22-18/h1-13,21,23H,14H2
InChIKeyIRHQXGDLYPUZSO-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.75
Rot. Bonds2

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

2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (PubChem CID 3706065) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.

Molecular Properties

Compound Name2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
PubChem CID3706065
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1ccccc1C1=Nc2ccccc2SC(c2ccccc2)C1
InChIInChI=1S/C21H17NOS/c23-19-12-6-4-10-16(19)18-14-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)22-18/h1-13,21,23H,14H2
InChIKeyIRHQXGDLYPUZSO-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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Related Compounds

2-[4-(2-thienyl)-3H-1,5-benzodiazepin-2-yl]phenol
CID 889233
4-(2-Thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 136498868
2-(4-Methoxyphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 317091
4-Methyl-6-(4-thiophen-2-yl-1,3-dihydro-1,5-benzodiazepin-2-ylidene)-1-cyclohexa-2,4-dienone
CID 1386107
2-[2-(4-Hydroxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4-yl]phenol
CID 2728676
3-[2-(2-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 25022724
3-[4-(3-Hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
CID 44587494
(E)-3-(2-(thiophene-2-yl)-2,3-dihydrobenzo(b)(1,4)thiazepin-4-yl)phenol
CID 44587544
3-[4-(4-Hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
CID 136498869
Phenol, 2-[2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4-yl]-
CID 2728672
2-(4-Methylphenyl)-4-(2-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 2728674
2-[2-(4-Chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The IUPAC name of 2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (CID 3706065) is 2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.
What is the SMILES notation for 2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The canonical SMILES for 2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is Oc1ccccc1C1=Nc2ccccc2SC(c2ccccc2)C1.
What is the InChIKey of 2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The InChIKey is IRHQXGDLYPUZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS/c23-19-12-6-4-10-16(19)18-14-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)22-18/h1-13,21,23H,14H2.
What are the key properties of 2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
2-(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 2-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is sourced from PubChem (CID 3706065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).