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

C22H19NO2S — CID 44587496

IUPAC3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCOc1cccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)c1
InChIInChI=1S/C22H19NO2S/c1-25-18-9-5-7-16(13-18)22-14-20(15-6-4-8-17(24)12-15)23-19-10-2-3-11-21(19)26-22/h2-13,22,24H,14H2,1H3
InChIKeyLXEROSHHBFWCRJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.76
Rot. Bonds3

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

3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 44587496) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID44587496
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCOc1cccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)c1
InChIInChI=1S/C22H19NO2S/c1-25-18-9-5-7-16(13-18)22-14-20(15-6-4-8-17(24)12-15)23-19-10-2-3-11-21(19)26-22/h2-13,22,24H,14H2,1H3
InChIKeyLXEROSHHBFWCRJ-UHFFFAOYSA-N
XLogP5.76
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 44587496) is 3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is COc1cccc(C2CC(c3cccc(O)c3)=Nc3ccccc3S2)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is LXEROSHHBFWCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-25-18-9-5-7-16(13-18)22-14-20(15-6-4-8-17(24)12-15)23-19-10-2-3-11-21(19)26-22/h2-13,22,24H,14H2,1H3.
What are the key properties of 3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 361.47 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 44587496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).