(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one

C24H21NO3S — CID 40504768

IUPAC(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2CC(=O)N(CC(=O)c3ccccc3)c3ccccc3S2)cc1
InChIInChI=1S/C24H21NO3S/c1-28-19-13-11-18(12-14-19)23-15-24(27)25(20-9-5-6-10-22(20)29-23)16-21(26)17-7-3-2-4-8-17/h2-14,23H,15-16H2,1H3/t23-/m0/s1
InChIKeyCODBPUNNIQAPEF-QHCPKHFHSA-N
MW403.50 g/mol
LogP5.15
Rot. Bonds5

About (2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one

(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 40504768) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID40504768
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2CC(=O)N(CC(=O)c3ccccc3)c3ccccc3S2)cc1
InChIInChI=1S/C24H21NO3S/c1-28-19-13-11-18(12-14-19)23-15-24(27)25(20-9-5-6-10-22(20)29-23)16-21(26)17-7-3-2-4-8-17/h2-14,23H,15-16H2,1H3/t23-/m0/s1
InChIKeyCODBPUNNIQAPEF-QHCPKHFHSA-N
XLogP5.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 4145870
N-(4-ethylphenyl)-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874910
N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874909
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443210
2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16798367
2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 40775347
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443231
2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 4145824
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953666
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878126
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
N-(4-acetylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 40504768) is (2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2CC(=O)N(CC(=O)c3ccccc3)c3ccccc3S2)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is CODBPUNNIQAPEF-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-28-19-13-11-18(12-14-19)23-15-24(27)25(20-9-5-6-10-22(20)29-23)16-21(26)17-7-3-2-4-8-17/h2-14,23H,15-16H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one?
(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 403.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 40504768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).