3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione

C17H18N3O2S2+ — CID 9322815

IUPAC3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccco2)nn1C[NH+]1CCc2sccc2[C@H]1C1CC1
InChIInChI=1S/C17H17N3O2S2/c23-17-20(18-16(22-17)13-2-1-8-21-13)10-19-7-5-14-12(6-9-24-14)15(19)11-3-4-11/h1-2,6,8-9,11,15H,3-5,7,10H2/p+1/t15-/m1/s1
InChIKeyIEIXTRRKESSZOP-OAHLLOKOSA-O
MW360.48 g/mol
LogP3.08
Rot. Bonds4

About 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione

3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione (PubChem CID 9322815) has the molecular formula C17H18N3O2S2+ and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
PubChem CID9322815
Molecular FormulaC17H18N3O2S2+
Molecular Weight360.48 g/mol
Exact Mass360.08
IUPAC Name3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccco2)nn1C[NH+]1CCc2sccc2[C@H]1C1CC1
InChIInChI=1S/C17H17N3O2S2/c23-17-20(18-16(22-17)13-2-1-8-21-13)10-19-7-5-14-12(6-9-24-14)15(19)11-3-4-11/h1-2,6,8-9,11,15H,3-5,7,10H2/p+1/t15-/m1/s1
InChIKeyIEIXTRRKESSZOP-OAHLLOKOSA-O
XLogP3.08
TPSA48.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione with MolForge

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Related Compounds

3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 11925142
5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7301237
5-benzyl-2-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9323000
5-(2-chlorophenyl)-2-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9322986
3-[[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9320681
5-(furan-2-yl)-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 4858544
1-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
CID 9323079
3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 2108579
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
1-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 9323004
5-cyclopropyl-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
CID 9321252
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9242790

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione (CID 9322815) is 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccco2)nn1C[NH+]1CCc2sccc2[C@H]1C1CC1.
What is the InChIKey of 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The InChIKey is IEIXTRRKESSZOP-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H17N3O2S2/c23-17-20(18-16(22-17)13-2-1-8-21-13)10-19-7-5-14-12(6-9-24-14)15(19)11-3-4-11/h1-2,6,8-9,11,15H,3-5,7,10H2/p+1/t15-/m1/s1.
What are the key properties of 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione has a molecular weight of 360.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9322815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).