3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one

C16H23NO2S — CID 19599377

IUPAC3-butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
SMILESCCCCC1(CSC2=C(C=CC(=C2)OC)NC1=O)CC
InChIInChI=1S/C16H23NO2S/c1-4-6-9-16(5-2)11-20-14-10-12(19-3)7-8-13(14)17-15(16)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18)
InChIKeyLEEZUNKDAOGUNK-UHFFFAOYSA-N
MW293.40 g/mol
LogP4.00
Rot. Bonds5

About 3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one

3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one (PubChem CID 19599377) has the molecular formula C16H23NO2S and a molecular weight of 293.40 g/mol. Its IUPAC name is 3-butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
PubChem CID19599377
Molecular FormulaC16H23NO2S
Molecular Weight293.40 g/mol
Exact Mass293.14
IUPAC Name3-butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
SMILESCCCCC1(CSC2=C(C=CC(=C2)OC)NC1=O)CC
InChIInChI=1S/C16H23NO2S/c1-4-6-9-16(5-2)11-20-14-10-12(19-3)7-8-13(14)17-15(16)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18)
InChIKeyLEEZUNKDAOGUNK-UHFFFAOYSA-N
XLogP4.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity336

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one (CID 19599377) is 3-butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one is CCCCC1(CSC2=C(C=CC(=C2)OC)NC1=O)CC.
What is the InChIKey of 3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is LEEZUNKDAOGUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-6-9-16(5-2)11-20-14-10-12(19-3)7-8-13(14)17-15(16)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18).
What are the key properties of 3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one?
3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 293.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 19599377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).