3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C18H26N3O2S+ — CID 9320644

IUPAC3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC[C@H]1c2ccsc2CC[NH+]1CN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C18H25N3O2S/c1-2-14-13-7-11-24-15(13)6-10-20(14)12-21-16(22)18(19-17(21)23)8-4-3-5-9-18/h7,11,14H,2-6,8-10,12H2,1H3,(H,19,23)/p+1/t14-/m0/s1
InChIKeyXQCASJPRUCTGTD-AWEZNQCLSA-O
MW348.49 g/mol
LogP1.85
Rot. Bonds3

About 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9320644) has the molecular formula C18H26N3O2S+ and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9320644
Molecular FormulaC18H26N3O2S+
Molecular Weight348.49 g/mol
Exact Mass348.17
IUPAC Name3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC[C@H]1c2ccsc2CC[NH+]1CN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C18H25N3O2S/c1-2-14-13-7-11-24-15(13)6-10-20(14)12-21-16(22)18(19-17(21)23)8-4-3-5-9-18/h7,11,14H,2-6,8-10,12H2,1H3,(H,19,23)/p+1/t14-/m0/s1
InChIKeyXQCASJPRUCTGTD-AWEZNQCLSA-O
XLogP1.85
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9322799
8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9321197
(5R)-3-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9320591
3-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320549
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911185
(5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 11939141
3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9460325
6-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-benzodioxol-5-ol
CID 9320418
3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7480002
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2575572
3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]thiophene-2-carboxylic acid
CID 63639685

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9320644) is 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC[C@H]1c2ccsc2CC[NH+]1CN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is XQCASJPRUCTGTD-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H25N3O2S/c1-2-14-13-7-11-24-15(13)6-10-20(14)12-21-16(22)18(19-17(21)23)8-4-3-5-9-18/h7,11,14H,2-6,8-10,12H2,1H3,(H,19,23)/p+1/t14-/m0/s1.
What are the key properties of 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 348.49 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9320644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).