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

C22H19NO2S — CID 135748138

IUPAC3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCOc1cccc(O)c1C1=Nc2ccccc2S[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H19NO2S/c1-25-19-12-7-11-18(24)22(19)17-14-21(15-8-3-2-4-9-15)26-20-13-6-5-10-16(20)23-17/h2-13,21,24H,14H2,1H3/t21-/m1/s1
InChIKeyOAFAQKZWYRXCCC-OAQYLSRUSA-N
MW361.47 g/mol
LogP5.76
Rot. Bonds3

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

3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 135748138) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID135748138
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCOc1cccc(O)c1C1=Nc2ccccc2S[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H19NO2S/c1-25-19-12-7-11-18(24)22(19)17-14-21(15-8-3-2-4-9-15)26-20-13-6-5-10-16(20)23-17/h2-13,21,24H,14H2,1H3/t21-/m1/s1
InChIKeyOAFAQKZWYRXCCC-OAQYLSRUSA-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-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 2728681
5-[(2S)-4-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
CID 135748151
2-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 135748153
4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol
CID 135509718
3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 177454275
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135688491
6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136836350
4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 11391140
4-hydroxy-3-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 137168763
6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136749526
6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805198
2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728676

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 135748138) is 3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is COc1cccc(O)c1C1=Nc2ccccc2S[C@@H](c2ccccc2)C1.
What is the InChIKey of 3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is OAFAQKZWYRXCCC-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-25-19-12-7-11-18(24)22(19)17-14-21(15-8-3-2-4-9-15)26-20-13-6-5-10-16(20)23-17/h2-13,21,24H,14H2,1H3/t21-/m1/s1.
What are the key properties of 3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
3-methoxy-2-[(2R)-2-phenyl-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-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 135748138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).