8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C18H21N3O3S — CID 72883096

IUPAC8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)NC(=O)C12CCN(C(=O)C1Cc3ccccc3S1)CC2
InChIInChI=1S/C18H21N3O3S/c1-2-21-17(24)19-16(23)18(21)7-9-20(10-8-18)15(22)14-11-12-5-3-4-6-13(12)25-14/h3-6,14H,2,7-11H2,1H3,(H,19,23,24)
InChIKeyVESMOCKIOPQKLX-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.64
Rot. Bonds2

About 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 72883096) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID72883096
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)NC(=O)C12CCN(C(=O)C1Cc3ccccc3S1)CC2
InChIInChI=1S/C18H21N3O3S/c1-2-21-17(24)19-16(23)18(21)7-9-20(10-8-18)15(22)14-11-12-5-3-4-6-13(12)25-14/h3-6,14H,2,7-11H2,1H3,(H,19,23,24)
InChIKeyVESMOCKIOPQKLX-UHFFFAOYSA-N
XLogP1.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

8-(3,4-dihydro-2H-chromene-3-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70758808
2-[8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
CID 70707276
2,3-dihydro-1-benzothiophen-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550731
2,3-dihydro-1-benzothiophen-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562129
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874816
2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564492
[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 79206104
3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119637410
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917621
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759137
1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720284
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43415901

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 72883096) is 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)NC(=O)C12CCN(C(=O)C1Cc3ccccc3S1)CC2.
What is the InChIKey of 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VESMOCKIOPQKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-2-21-17(24)19-16(23)18(21)7-9-20(10-8-18)15(22)14-11-12-5-3-4-6-13(12)25-14/h3-6,14H,2,7-11H2,1H3,(H,19,23,24).
What are the key properties of 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 359.45 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1-benzothiophene-2-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 72883096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).