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

C21H16FN3O2S — CID 4050107

IUPAC1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
SMILESCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C21H16FN3O2S/c1-25-17-12-15(24-21(27)23-14-8-6-13(22)7-9-14)10-11-19(17)28-18-5-3-2-4-16(18)20(25)26/h2-12H,1H3,(H2,23,24,27)
InChIKeyPSLQIVMMYHWERV-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.21
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (PubChem CID 4050107) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
PubChem CID4050107
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
SMILESCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C21H16FN3O2S/c1-25-17-12-15(24-21(27)23-14-8-6-13(22)7-9-14)10-11-19(17)28-18-5-3-2-4-16(18)20(25)26/h2-12H,1H3,(H2,23,24,27)
InChIKeyPSLQIVMMYHWERV-UHFFFAOYSA-N
XLogP5.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The IUPAC name of 1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea (CID 4050107) is 1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is CN1C(=O)c2ccccc2Sc2ccc(NC(=O)Nc3ccc(F)cc3)cc21.
What is the InChIKey of 1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
The InChIKey is PSLQIVMMYHWERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c1-25-17-12-15(24-21(27)23-14-8-6-13(22)7-9-14)10-11-19(17)28-18-5-3-2-4-16(18)20(25)26/h2-12H,1H3,(H2,23,24,27).
What are the key properties of 1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea?
1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea has a molecular weight of 393.44 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea is sourced from PubChem (CID 4050107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).