1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea

C23H20FN3O2S — CID 22511630

IUPAC1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESCCN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C23H20FN3O2S/c1-2-27-19-13-17(26-23(29)25-14-15-7-9-16(24)10-8-15)11-12-21(19)30-20-6-4-3-5-18(20)22(27)28/h3-13H,2,14H2,1H3,(H2,25,26,29)
InChIKeySTFXBQMOFDSDGC-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.28
Rot. Bonds4

About 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea

1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 22511630) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID22511630
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESCCN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C23H20FN3O2S/c1-2-27-19-13-17(26-23(29)25-14-15-7-9-16(24)10-8-15)11-12-21(19)30-20-6-4-3-5-18(20)22(27)28/h3-13H,2,14H2,1H3,(H2,25,26,29)
InChIKeySTFXBQMOFDSDGC-UHFFFAOYSA-N
XLogP5.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea with MolForge

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Related Compounds

1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea
CID 46271238
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 22511663
1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 71604381
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide
CID 22511607
1-(3-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 4050106
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea
CID 4050280
1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 22511576
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
CID 57383398
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
5-ethyl-3-methylbenzo[b][1,4]benzothiazepin-6-one
CID 121432213
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661802

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea (CID 22511630) is 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea is CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCc3ccc(F)cc3)cc21.
What is the InChIKey of 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is STFXBQMOFDSDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-2-27-19-13-17(26-23(29)25-14-15-7-9-16(24)10-8-15)11-12-21(19)30-20-6-4-3-5-18(20)22(27)28/h3-13H,2,14H2,1H3,(H2,25,26,29).
What are the key properties of 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea?
1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 421.50 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 22511630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).