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

C16H15NOS — CID 3719176

IUPAC5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCN1C(=O)CC(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C16H15NOS/c1-17-13-9-5-6-10-14(13)19-15(11-16(17)18)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
InChIKeyUOJZWVFKNRFOEY-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.89
Rot. Bonds1

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

5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 3719176) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID3719176
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCN1C(=O)CC(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C16H15NOS/c1-17-13-9-5-6-10-14(13)19-15(11-16(17)18)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3
InChIKeyUOJZWVFKNRFOEY-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 3719176) is 5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one is CN1C(=O)CC(c2ccccc2)Sc2ccccc21.
What is the InChIKey of 5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is UOJZWVFKNRFOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-17-13-9-5-6-10-14(13)19-15(11-16(17)18)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3.
What are the key properties of 5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 269.37 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 3719176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).