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

C21H17NO2S — CID 44587494

IUPAC3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
SMILESOc1cccc(C2=Nc3ccccc3SC(c3cccc(O)c3)C2)c1
InChIInChI=1S/C21H17NO2S/c23-16-7-3-5-14(11-16)19-13-21(15-6-4-8-17(24)12-15)25-20-10-2-1-9-18(20)22-19/h1-12,21,23-24H,13H2
InChIKeyHAWJYJKVVJPFCT-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.46
Rot. Bonds2

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

3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol (PubChem CID 44587494) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
PubChem CID44587494
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
SMILESOc1cccc(C2=Nc3ccccc3SC(c3cccc(O)c3)C2)c1
InChIInChI=1S/C21H17NO2S/c23-16-7-3-5-14(11-16)19-13-21(15-6-4-8-17(24)12-15)25-20-10-2-1-9-18(20)22-19/h1-12,21,23-24H,13H2
InChIKeyHAWJYJKVVJPFCT-UHFFFAOYSA-N
XLogP5.46
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?
The IUPAC name of 3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol (CID 44587494) is 3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol.
What is the SMILES notation for 3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?
The canonical SMILES for 3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol is Oc1cccc(C2=Nc3ccccc3SC(c3cccc(O)c3)C2)c1.
What is the InChIKey of 3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?
The InChIKey is HAWJYJKVVJPFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c23-16-7-3-5-14(11-16)19-13-21(15-6-4-8-17(24)12-15)25-20-10-2-1-9-18(20)22-19/h1-12,21,23-24H,13H2.
What are the key properties of 3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?
3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol has a molecular weight of 347.44 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol is sourced from PubChem (CID 44587494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).