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

C16H17NO2S — CID 3238156

IUPAC2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCCN1C(=O)CC(c2ccco2)Sc2ccccc21
InChIInChI=1S/C16H17NO2S/c1-2-9-17-12-6-3-4-8-14(12)20-15(11-16(17)18)13-7-5-10-19-13/h3-8,10,15H,2,9,11H2,1H3
InChIKeyHADODGCTIDAYCE-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.26
Rot. Bonds3

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

2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 3238156) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID3238156
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCCN1C(=O)CC(c2ccco2)Sc2ccccc21
InChIInChI=1S/C16H17NO2S/c1-2-9-17-12-6-3-4-8-14(12)20-15(11-16(17)18)13-7-5-10-19-13/h3-8,10,15H,2,9,11H2,1H3
InChIKeyHADODGCTIDAYCE-UHFFFAOYSA-N
XLogP4.26
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 3238156) is 2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one is CCCN1C(=O)CC(c2ccco2)Sc2ccccc21.
What is the InChIKey of 2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is HADODGCTIDAYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-2-9-17-12-6-3-4-8-14(12)20-15(11-16(17)18)13-7-5-10-19-13/h3-8,10,15H,2,9,11H2,1H3.
What are the key properties of 2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one?
2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 287.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 3238156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).