5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one

C15H15NO2S — CID 3238611

IUPAC5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCN1C(=O)CC(c2ccco2)Sc2ccccc21
InChIInChI=1S/C15H15NO2S/c1-2-16-11-6-3-4-8-13(11)19-14(10-15(16)17)12-7-5-9-18-12/h3-9,14H,2,10H2,1H3
InChIKeyMOACYJCKUCDILX-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.87
Rot. Bonds2

About 5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one

5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 3238611) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID3238611
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCN1C(=O)CC(c2ccco2)Sc2ccccc21
InChIInChI=1S/C15H15NO2S/c1-2-16-11-6-3-4-8-13(11)19-14(10-15(16)17)12-7-5-9-18-12/h3-9,14H,2,10H2,1H3
InChIKeyMOACYJCKUCDILX-UHFFFAOYSA-N
XLogP3.87
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 3238611) is 5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one is CCN1C(=O)CC(c2ccco2)Sc2ccccc21.
What is the InChIKey of 5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is MOACYJCKUCDILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-2-16-11-6-3-4-8-13(11)19-14(10-15(16)17)12-7-5-9-18-12/h3-9,14H,2,10H2,1H3.
What are the key properties of 5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one?
5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 273.36 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 3238611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).