5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

C22H19NOS — CID 4145827

IUPAC5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C22H19NOS/c24-22-15-21(18-11-5-2-6-12-18)25-20-14-8-7-13-19(20)23(22)16-17-9-3-1-4-10-17/h1-14,21H,15-16H2
InChIKeyPTVDKQVQNJOEPB-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.46
Rot. Bonds3

About 5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 4145827) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is 5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID4145827
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C22H19NOS/c24-22-15-21(18-11-5-2-6-12-18)25-20-14-8-7-13-19(20)23(22)16-17-9-3-1-4-10-17/h1-14,21H,15-16H2
InChIKeyPTVDKQVQNJOEPB-UHFFFAOYSA-N
XLogP5.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 4145827) is 5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one is O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is PTVDKQVQNJOEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS/c24-22-15-21(18-11-5-2-6-12-18)25-20-14-8-7-13-19(20)23(22)16-17-9-3-1-4-10-17/h1-14,21H,15-16H2.
What are the key properties of 5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 345.47 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 4145827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).