methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate

C16H15NO2S — CID 10859067

IUPACmethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
SMILESCOC(=O)CC1Sc2ccccc2Nc2ccccc21
InChIInChI=1S/C16H15NO2S/c1-19-16(18)10-15-11-6-2-3-7-12(11)17-13-8-4-5-9-14(13)20-15/h2-9,15,17H,10H2,1H3
InChIKeyUFWLODUNDYIBTF-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.14
Rot. Bonds2

About methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate

methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate (PubChem CID 10859067) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
PubChem CID10859067
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Namemethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
SMILESCOC(=O)CC1Sc2ccccc2Nc2ccccc21
InChIInChI=1S/C16H15NO2S/c1-19-16(18)10-15-11-6-2-3-7-12(11)17-13-8-4-5-9-14(13)20-15/h2-9,15,17H,10H2,1H3
InChIKeyUFWLODUNDYIBTF-UHFFFAOYSA-N
XLogP4.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate?
The IUPAC name of methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate (CID 10859067) is methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate.
What is the SMILES notation for methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate?
The canonical SMILES for methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate is COC(=O)CC1Sc2ccccc2Nc2ccccc21.
What is the InChIKey of methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate?
The InChIKey is UFWLODUNDYIBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-19-16(18)10-15-11-6-2-3-7-12(11)17-13-8-4-5-9-14(13)20-15/h2-9,15,17H,10H2,1H3.
What are the key properties of methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate?
methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate has a molecular weight of 285.37 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate is sourced from PubChem (CID 10859067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).