1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone

C15H15NOS2 — CID 30933390

IUPAC1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCSc2ccccc21
InChIInChI=1S/C15H15NOS2/c17-15(11-12-5-3-9-18-12)16-8-4-10-19-14-7-2-1-6-13(14)16/h1-3,5-7,9H,4,8,10-11H2
InChIKeyOQAMBADLEDGUOL-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.82
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone (PubChem CID 30933390) has the molecular formula C15H15NOS2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
PubChem CID30933390
Molecular FormulaC15H15NOS2
Molecular Weight289.43 g/mol
Exact Mass289.06
IUPAC Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCSc2ccccc21
InChIInChI=1S/C15H15NOS2/c17-15(11-12-5-3-9-18-12)16-8-4-10-19-14-7-2-1-6-13(14)16/h1-3,5-7,9H,4,8,10-11H2
InChIKeyOQAMBADLEDGUOL-UHFFFAOYSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 8891480
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-2-ylethanone
CID 43062773
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78806237
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 17478657
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
CID 39724234
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thiophen-3-ylethanone
CID 51155292
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone
CID 10544135
2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 47007006
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 98773902
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone (CID 30933390) is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCSc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone?
The InChIKey is OQAMBADLEDGUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS2/c17-15(11-12-5-3-9-18-12)16-8-4-10-19-14-7-2-1-6-13(14)16/h1-3,5-7,9H,4,8,10-11H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone?
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone has a molecular weight of 289.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 30933390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).