4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate

C15H18N2O2S — CID 143402059

IUPAC4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate
SMILESCCOC(C)=O.c1ccc2c(c1)NCc1cccn1S2
InChIInChI=1S/C11H10N2S.C4H8O2/c1-2-6-11-10(5-1)12-8-9-4-3-7-13(9)14-11;1-3-6-4(2)5/h1-7,12H,8H2;3H2,1-2H3
InChIKeyFVGMLYFTRYCFDP-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.54
Rot. Bonds1

About 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate

4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate (PubChem CID 143402059) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate.

Molecular Properties

Compound Name4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate
PubChem CID143402059
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate
SMILESCCOC(C)=O.c1ccc2c(c1)NCc1cccn1S2
InChIInChI=1S/C11H10N2S.C4H8O2/c1-2-6-11-10(5-1)12-8-9-4-3-7-13(9)14-11;1-3-6-4(2)5/h1-7,12H,8H2;3H2,1-2H3
InChIKeyFVGMLYFTRYCFDP-UHFFFAOYSA-N
XLogP3.54
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 173204814

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate?
The IUPAC name of 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate (CID 143402059) is 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate.
What is the SMILES notation for 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate?
The canonical SMILES for 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate is CCOC(C)=O.c1ccc2c(c1)NCc1cccn1S2.
What is the InChIKey of 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate?
The InChIKey is FVGMLYFTRYCFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S.C4H8O2/c1-2-6-11-10(5-1)12-8-9-4-3-7-13(9)14-11;1-3-6-4(2)5/h1-7,12H,8H2;3H2,1-2H3.
What are the key properties of 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate?
4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate has a molecular weight of 290.39 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine;ethyl acetate is sourced from PubChem (CID 143402059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).