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

C17H17NOS — CID 20878104

IUPAC5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(Cc2ccccc2)c2ccccc2S1
InChIInChI=1S/C17H17NOS/c1-13-11-17(19)18(12-14-7-3-2-4-8-14)15-9-5-6-10-16(15)20-13/h2-10,13H,11-12H2,1H3
InChIKeyNMFSTGNJEJROKR-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.10
Rot. Bonds2

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

5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 20878104) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID20878104
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(Cc2ccccc2)c2ccccc2S1
InChIInChI=1S/C17H17NOS/c1-13-11-17(19)18(12-14-7-3-2-4-8-14)15-9-5-6-10-16(15)20-13/h2-10,13H,11-12H2,1H3
InChIKeyNMFSTGNJEJROKR-UHFFFAOYSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 20878104) is 5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is CC1CC(=O)N(Cc2ccccc2)c2ccccc2S1.
What is the InChIKey of 5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is NMFSTGNJEJROKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-13-11-17(19)18(12-14-7-3-2-4-8-14)15-9-5-6-10-16(15)20-13/h2-10,13H,11-12H2,1H3.
What are the key properties of 5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 283.40 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20878104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).