[6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

C20H14FNO2S — CID 10247371

IUPAC[6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCC(=O)OC1=C(c2ccc(F)cc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C20H14FNO2S/c1-13(23)24-19-17-6-4-12-22(17)16-5-2-3-7-18(16)25-20(19)14-8-10-15(21)11-9-14/h2-12H,1H3
InChIKeyACVAYFWUOYGQCJ-UHFFFAOYSA-N
MW351.40 g/mol
LogP5.11
Rot. Bonds2

About [6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

[6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (PubChem CID 10247371) has the molecular formula C20H14FNO2S and a molecular weight of 351.40 g/mol. Its IUPAC name is [6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.

Molecular Properties

Compound Name[6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
PubChem CID10247371
Molecular FormulaC20H14FNO2S
Molecular Weight351.40 g/mol
Exact Mass351.07
IUPAC Name[6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCC(=O)OC1=C(c2ccc(F)cc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C20H14FNO2S/c1-13(23)24-19-17-6-4-12-22(17)16-5-2-3-7-18(16)25-20(19)14-8-10-15(21)11-9-14/h2-12H,1H3
InChIKeyACVAYFWUOYGQCJ-UHFFFAOYSA-N
XLogP5.11
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-Acetoxy-6,7-dihydro-6-(4-methoxyphenyl)pyrrolo(2,1-d)(1,5)benzothiazepine
CID 1784
5-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-4-ol N,N-dimethylcarbamate
CID 1785
Benzothiazepine analog 9
CID 10250172
Benzothiazepine analog 4
CID 10338693
6-Phenyl-7-hexanoyloxypyrrolo[2,1-d][1,5]benzothiazepine
CID 10000429
6-Phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl butyrate
CID 378546
[6-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate
CID 10069037
Propionic acid 5-phenyl-6-thia-10b-aza-benzo[e]azulen-4-yl ester
CID 10247103
Acetic acid 5-phenyl-6-thia-10b-aza-benzo[e]azulen-4-yl ester
CID 10314775
4-Methoxy-5-phenyl-6-thia-10b-aza-benzo[e]azulene
CID 10494803
2-Chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl propionate
CID 378547
6-(4-Methoxyphenyl)-2-(trifluoromethyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl dimethylcarbamate
CID 378550

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The IUPAC name of [6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (CID 10247371) is [6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.
What is the SMILES notation for [6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The canonical SMILES for [6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is CC(=O)OC1=C(c2ccc(F)cc2)Sc2ccccc2-n2cccc21.
What is the InChIKey of [6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The InChIKey is ACVAYFWUOYGQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO2S/c1-13(23)24-19-17-6-4-12-22(17)16-5-2-3-7-18(16)25-20(19)14-8-10-15(21)11-9-14/h2-12H,1H3.
What are the key properties of [6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
[6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate has a molecular weight of 351.40 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is sourced from PubChem (CID 10247371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).