5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

C24H20FNO3S — CID 147882650

IUPAC5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(CC(=O)Cc3ccc(F)cc3)cc21
InChIInChI=1S/C24H20FNO3S/c1-2-26-21-15-17(14-19(27)13-16-7-10-18(25)11-8-16)9-12-23(21)30(29)22-6-4-3-5-20(22)24(26)28/h3-12,15H,2,13-14H2,1H3
InChIKeyIASRMLAWIMQUOY-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.33
Rot. Bonds5

About 5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 147882650) has the molecular formula C24H20FNO3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID147882650
Molecular FormulaC24H20FNO3S
Molecular Weight421.49 g/mol
Exact Mass421.11
IUPAC Name5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(CC(=O)Cc3ccc(F)cc3)cc21
InChIInChI=1S/C24H20FNO3S/c1-2-26-21-15-17(14-19(27)13-16-7-10-18(25)11-8-16)9-12-23(21)30(29)22-6-4-3-5-20(22)24(26)28/h3-12,15H,2,13-14H2,1H3
InChIKeyIASRMLAWIMQUOY-UHFFFAOYSA-N
XLogP4.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 147882650) is 5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2S(=O)c2ccc(CC(=O)Cc3ccc(F)cc3)cc21.
What is the InChIKey of 5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is IASRMLAWIMQUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO3S/c1-2-26-21-15-17(14-19(27)13-16-7-10-18(25)11-8-16)9-12-23(21)30(29)22-6-4-3-5-20(22)24(26)28/h3-12,15H,2,13-14H2,1H3.
What are the key properties of 5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 421.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 147882650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).