1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione

C18H18FN2O2S+ — CID 9320618

IUPAC1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione
SMILESCC[C@@H]1c2ccsc2CC[NH+]1CN1C(=O)C(=O)c2cc(F)ccc21
InChIInChI=1S/C18H17FN2O2S/c1-2-14-12-6-8-24-16(12)5-7-20(14)10-21-15-4-3-11(19)9-13(15)17(22)18(21)23/h3-4,6,8-9,14H,2,5,7,10H2,1H3/p+1/t14-/m1/s1
InChIKeyRDFPEBJYOYSPPF-CQSZACIVSA-O
MW345.42 g/mol
LogP1.97
Rot. Bonds3

About 1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione

1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione (PubChem CID 9320618) has the molecular formula C18H18FN2O2S+ and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione
PubChem CID9320618
Molecular FormulaC18H18FN2O2S+
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione
SMILESCC[C@@H]1c2ccsc2CC[NH+]1CN1C(=O)C(=O)c2cc(F)ccc21
InChIInChI=1S/C18H17FN2O2S/c1-2-14-12-6-8-24-16(12)5-7-20(14)10-21-15-4-3-11(19)9-13(15)17(22)18(21)23/h3-4,6,8-9,14H,2,5,7,10H2,1H3/p+1/t14-/m1/s1
InChIKeyRDFPEBJYOYSPPF-CQSZACIVSA-O
XLogP1.97
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
CID 9320406
5-methyl-1-[[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
CID 9325216
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
5-fluoro-1-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]indole-2,3-dione
CID 31429387
(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
1-methyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9321667
5-fluoro-1-[[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 9325347
6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9279157
1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one
CID 9320830
5-fluoro-1-heptylindole-2,3-dione
CID 43129613
trifluoro-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63705188
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione?
The IUPAC name of 1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione (CID 9320618) is 1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione?
The canonical SMILES for 1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione is CC[C@@H]1c2ccsc2CC[NH+]1CN1C(=O)C(=O)c2cc(F)ccc21.
What is the InChIKey of 1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione?
The InChIKey is RDFPEBJYOYSPPF-CQSZACIVSA-O. The full InChI is InChI=1S/C18H17FN2O2S/c1-2-14-12-6-8-24-16(12)5-7-20(14)10-21-15-4-3-11(19)9-13(15)17(22)18(21)23/h3-4,6,8-9,14H,2,5,7,10H2,1H3/p+1/t14-/m1/s1.
What are the key properties of 1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione?
1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione has a molecular weight of 345.42 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione is sourced from PubChem (CID 9320618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).