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

C22H19NO2S — CID 2728672

IUPAC2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCOc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H19NO2S/c1-25-16-12-10-15(11-13-16)22-14-19(17-6-2-4-8-20(17)24)23-18-7-3-5-9-21(18)26-22/h2-13,22,24H,14H2,1H3
InChIKeyNURKBLZKRNZLHL-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.76
Rot. Bonds3

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

2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 2728672) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID2728672
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCOc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H19NO2S/c1-25-16-12-10-15(11-13-16)22-14-19(17-6-2-4-8-20(17)24)23-18-7-3-5-9-21(18)26-22/h2-13,22,24H,14H2,1H3
InChIKeyNURKBLZKRNZLHL-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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Related Compounds

2-(2-Methoxyphenyl)-4-(2-thienyl)-2,3-dihydro-1,5-benzothiazepine
CID 4263739
2-(4-Methoxyphenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 3122807
2-(4-Methoxyphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 317091
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
3-[4-(4-Hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
CID 136498869
3-(4-methoxyphenyl)-2H-1,4-benzothiazine
CID 12695061
7-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 2728655
2-(4-Methylphenyl)-4-(2-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 2728674
2-(2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 3706065
2-[2-(3-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 4247560

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 2728672) is 2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is COc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is NURKBLZKRNZLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-25-16-12-10-15(11-13-16)22-14-19(17-6-2-4-8-20(17)24)23-18-7-3-5-9-21(18)26-22/h2-13,22,24H,14H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
2-[2-(4-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 2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 2728672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).