1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea

C22H18FN3O2S — CID 46271238

IUPAC1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea
SMILESCCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Nc3ccccc3F)cc21
InChIInChI=1S/C22H18FN3O2S/c1-2-26-18-13-14(24-22(28)25-17-9-5-4-8-16(17)23)11-12-20(18)29-19-10-6-3-7-15(19)21(26)27/h3-13H,2H2,1H3,(H2,24,25,28)
InChIKeyVVHRLRNUXJKQPZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.60
Rot. Bonds3

About 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea

1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea (PubChem CID 46271238) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea
PubChem CID46271238
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea
SMILESCCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Nc3ccccc3F)cc21
InChIInChI=1S/C22H18FN3O2S/c1-2-26-18-13-14(24-22(28)25-17-9-5-4-8-16(17)23)11-12-20(18)29-19-10-6-3-7-15(19)21(26)27/h3-13H,2H2,1H3,(H2,24,25,28)
InChIKeyVVHRLRNUXJKQPZ-UHFFFAOYSA-N
XLogP5.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea
CID 22511630
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide
CID 22511607
5-ethyl-3-methylbenzo[b][1,4]benzothiazepin-6-one
CID 121432213
1-(3-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 4050106
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 95056166
5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530305
5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661802
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 71604381

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea?
The IUPAC name of 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea (CID 46271238) is 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea is CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Nc3ccccc3F)cc21.
What is the InChIKey of 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea?
The InChIKey is VVHRLRNUXJKQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-2-26-18-13-14(24-22(28)25-17-9-5-4-8-16(17)23)11-12-20(18)29-19-10-6-3-7-15(19)21(26)27/h3-13H,2H2,1H3,(H2,24,25,28).
What are the key properties of 1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea?
1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-fluorophenyl)urea has a molecular weight of 407.47 g/mol, XLogP of 5.60, 3 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-(2-fluorophenyl)urea is sourced from PubChem (CID 46271238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).