5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C17H17NO3S — CID 20890381

IUPAC5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCCN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17NO3S/c1-2-18-14-10-6-7-11-15(14)22(20,21)16(12-17(18)19)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3
InChIKeyURMSMXPWSYNSGS-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.96
Rot. Bonds2

About 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one

5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 20890381) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID20890381
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCCN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17NO3S/c1-2-18-14-10-6-7-11-15(14)22(20,21)16(12-17(18)19)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3
InChIKeyURMSMXPWSYNSGS-UHFFFAOYSA-N
XLogP2.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-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 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 20890381) is 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one is CCN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is URMSMXPWSYNSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-18-14-10-6-7-11-15(14)22(20,21)16(12-17(18)19)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3.
What are the key properties of 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 315.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 20890381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).