ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate

C15H16N2O2S — CID 91273270

IUPACethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate
SMILESCCOC(=O)CC1Nc2ccccc2Sn2cccc21
InChIInChI=1S/C15H16N2O2S/c1-2-19-15(18)10-12-13-7-5-9-17(13)20-14-8-4-3-6-11(14)16-12/h3-9,12,16H,2,10H2,1H3
InChIKeyPHZHQNGRPAGHQM-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.46
Rot. Bonds3

About ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate

ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate (PubChem CID 91273270) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate
PubChem CID91273270
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Nameethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate
SMILESCCOC(=O)CC1Nc2ccccc2Sn2cccc21
InChIInChI=1S/C15H16N2O2S/c1-2-19-15(18)10-12-13-7-5-9-17(13)20-14-8-4-3-6-11(14)16-12/h3-9,12,16H,2,10H2,1H3
InChIKeyPHZHQNGRPAGHQM-UHFFFAOYSA-N
XLogP3.46
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate?
The IUPAC name of ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate (CID 91273270) is ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate?
The canonical SMILES for ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate is CCOC(=O)CC1Nc2ccccc2Sn2cccc21.
What is the InChIKey of ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate?
The InChIKey is PHZHQNGRPAGHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-19-15(18)10-12-13-7-5-9-17(13)20-14-8-4-3-6-11(14)16-12/h3-9,12,16H,2,10H2,1H3.
What are the key properties of ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate?
ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate has a molecular weight of 288.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate is sourced from PubChem (CID 91273270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).