5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one

C16H15NO2S2 — CID 166632205

IUPAC5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCC(=O)N1C(=O)CC(c2cccs2)Sc2ccccc21
InChIInChI=1S/C16H15NO2S2/c1-2-15(18)17-11-6-3-4-7-12(11)21-14(10-16(17)19)13-8-5-9-20-13/h3-9,14H,2,10H2,1H3
InChIKeyNQUADZWQOQMWEJ-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.25
Rot. Bonds2

About 5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one

5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 166632205) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID166632205
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCC(=O)N1C(=O)CC(c2cccs2)Sc2ccccc21
InChIInChI=1S/C16H15NO2S2/c1-2-15(18)17-11-6-3-4-7-12(11)21-14(10-16(17)19)13-8-5-9-20-13/h3-9,14H,2,10H2,1H3
InChIKeyNQUADZWQOQMWEJ-UHFFFAOYSA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 166632205) is 5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one is CCC(=O)N1C(=O)CC(c2cccs2)Sc2ccccc21.
What is the InChIKey of 5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is NQUADZWQOQMWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-2-15(18)17-11-6-3-4-7-12(11)21-14(10-16(17)19)13-8-5-9-20-13/h3-9,14H,2,10H2,1H3.
What are the key properties of 5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one?
5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 317.44 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propanoyl-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 166632205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).