5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

C23H21NO2S — CID 71578311

IUPAC5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1
InChIInChI=1S/C23H21NO2S/c1-26-19-13-11-17(12-14-19)16-24-20-9-5-6-10-21(20)27-22(15-23(24)25)18-7-3-2-4-8-18/h2-14,22H,15-16H2,1H3
InChIKeyPYAOEKSVKGLILM-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.47
Rot. Bonds4

About 5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 71578311) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID71578311
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1
InChIInChI=1S/C23H21NO2S/c1-26-19-13-11-17(12-14-19)16-24-20-9-5-6-10-21(20)27-22(15-23(24)25)18-7-3-2-4-8-18/h2-14,22H,15-16H2,1H3
InChIKeyPYAOEKSVKGLILM-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 71578311) is 5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc(CN2C(=O)CC(c3ccccc3)Sc3ccccc32)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is PYAOEKSVKGLILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-26-19-13-11-17(12-14-19)16-24-20-9-5-6-10-21(20)27-22(15-23(24)25)18-7-3-2-4-8-18/h2-14,22H,15-16H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 375.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 71578311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).