4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol

C23H20ClNO2S — CID 135509718

IUPAC4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol
SMILESCOc1cccc2c1SC(c1ccccc1)CC(c1cc(Cl)c(C)cc1O)=N2
InChIInChI=1S/C23H20ClNO2S/c1-14-11-20(26)16(12-17(14)24)19-13-22(15-7-4-3-5-8-15)28-23-18(25-19)9-6-10-21(23)27-2/h3-12,22,26H,13H2,1-2H3
InChIKeyOIQMYVPEMFKMIM-UHFFFAOYSA-N
MW409.94 g/mol
LogP6.72
Rot. Bonds3

About 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol

4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol (PubChem CID 135509718) has the molecular formula C23H20ClNO2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol.

Molecular Properties

Compound Name4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol
PubChem CID135509718
Molecular FormulaC23H20ClNO2S
Molecular Weight409.94 g/mol
Exact Mass409.09
IUPAC Name4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol
SMILESCOc1cccc2c1SC(c1ccccc1)CC(c1cc(Cl)c(C)cc1O)=N2
InChIInChI=1S/C23H20ClNO2S/c1-14-11-20(26)16(12-17(14)24)19-13-22(15-7-4-3-5-8-15)28-23-18(25-19)9-6-10-21(23)27-2/h3-12,22,26H,13H2,1-2H3
InChIKeyOIQMYVPEMFKMIM-UHFFFAOYSA-N
XLogP6.72
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol with MolForge

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Related Compounds

4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905701
4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905686
3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748138
4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
CID 135533276
4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135405250
9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 10782602
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
2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 58494578
5-chloro-2-(2-methoxyphenyl)-4-methylphenol
CID 39232302
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol?
The IUPAC name of 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol (CID 135509718) is 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol.
What is the SMILES notation for 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol?
The canonical SMILES for 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol is COc1cccc2c1SC(c1ccccc1)CC(c1cc(Cl)c(C)cc1O)=N2.
What is the InChIKey of 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol?
The InChIKey is OIQMYVPEMFKMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO2S/c1-14-11-20(26)16(12-17(14)24)19-13-22(15-7-4-3-5-8-15)28-23-18(25-19)9-6-10-21(23)27-2/h3-12,22,26H,13H2,1-2H3.
What are the key properties of 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol?
4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol has a molecular weight of 409.94 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol is sourced from PubChem (CID 135509718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).