1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one

C14H14N2O2S — CID 55153408

IUPAC1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2csc3ccccc23)CCN1
InChIInChI=1S/C14H14N2O2S/c17-13-5-7-16(8-6-15-13)14(18)11-9-19-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2,(H,15,17)
InChIKeySKOUWISVTHYRCO-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.86
Rot. Bonds1

About 1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one

1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 55153408) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
PubChem CID55153408
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2csc3ccccc23)CCN1
InChIInChI=1S/C14H14N2O2S/c17-13-5-7-16(8-6-15-13)14(18)11-9-19-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2,(H,15,17)
InChIKeySKOUWISVTHYRCO-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 60707967
1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2932774
1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one
CID 62045249
1-benzothiophen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17191275
1-(2-methylquinoline-4-carbonyl)-1,4-diazepan-5-one
CID 62045092
1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80661319
1-benzothiophen-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 2933523
(6S)-4-(1-benzothiophene-3-carbonyl)-6-methylpiperazin-2-one
CID 125144650
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
1-benzothiophen-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 25236632
azepan-1-yl-[1-(1-benzothiophene-3-carbonyl)piperidin-4-yl]methanone
CID 24643105
1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one
CID 172667632

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one (CID 55153408) is 1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2csc3ccccc23)CCN1.
What is the InChIKey of 1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is SKOUWISVTHYRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-13-5-7-16(8-6-15-13)14(18)11-9-19-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2,(H,15,17).
What are the key properties of 1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one?
1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 274.34 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 55153408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).