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

C21H17NOS — CID 702776

IUPAC4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccc(C2=Nc3ccccc3S[C@H](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/t21-/m0/s1
InChIKeyJXJGDFRTVLTJPC-NRFANRHFSA-N
MW331.44 g/mol
LogP5.75
Rot. Bonds2

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

4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 702776) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID702776
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccc(C2=Nc3ccccc3S[C@H](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/t21-/m0/s1
InChIKeyJXJGDFRTVLTJPC-NRFANRHFSA-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

4,4'-(Phenylcarbonimidoyl)diphenol
CID 136046127
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 702776) is 4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is Oc1ccc(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of 4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is JXJGDFRTVLTJPC-NRFANRHFSA-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/t21-/m0/s1.
What are the key properties of 4-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
4-[(2S)-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-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 702776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).