5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine

C16H15NS — CID 145060015

IUPAC5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine
SMILESC=C1c2ccccc2Sc2ccccc2N1CC
InChIInChI=1S/C16H15NS/c1-3-17-12(2)13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17/h4-11H,2-3H2,1H3
InChIKeyANSGEHJMQLIYIV-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.65
Rot. Bonds1

About 5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine

5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine (PubChem CID 145060015) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine
PubChem CID145060015
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine
SMILESC=C1c2ccccc2Sc2ccccc2N1CC
InChIInChI=1S/C16H15NS/c1-3-17-12(2)13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17/h4-11H,2-3H2,1H3
InChIKeyANSGEHJMQLIYIV-UHFFFAOYSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine?
The IUPAC name of 5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine (CID 145060015) is 5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine?
The canonical SMILES for 5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine is C=C1c2ccccc2Sc2ccccc2N1CC.
What is the InChIKey of 5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine?
The InChIKey is ANSGEHJMQLIYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-3-17-12(2)13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17/h4-11H,2-3H2,1H3.
What are the key properties of 5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine?
5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine has a molecular weight of 253.37 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 145060015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).