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

C18H19N2O2S+ — CID 9320406

IUPAC1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
SMILESCC[C@H]1c2ccsc2CC[NH+]1CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C18H18N2O2S/c1-2-14-12-8-10-23-16(12)7-9-19(14)11-20-15-6-4-3-5-13(15)17(21)18(20)22/h3-6,8,10,14H,2,7,9,11H2,1H3/p+1/t14-/m0/s1
InChIKeyFJMPBOISVOCMQR-AWEZNQCLSA-O
MW327.43 g/mol
LogP1.83
Rot. Bonds3

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

1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione (PubChem CID 9320406) has the molecular formula C18H19N2O2S+ and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
PubChem CID9320406
Molecular FormulaC18H19N2O2S+
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
SMILESCC[C@H]1c2ccsc2CC[NH+]1CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C18H18N2O2S/c1-2-14-12-8-10-23-16(12)7-9-19(14)11-20-15-6-4-3-5-13(15)17(21)18(20)22/h3-6,8,10,14H,2,7,9,11H2,1H3/p+1/t14-/m0/s1
InChIKeyFJMPBOISVOCMQR-AWEZNQCLSA-O
XLogP1.83
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887
5-(2-chlorophenyl)-2-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9320854
1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione
CID 2166080
1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-nitropyridin-2-one
CID 9320830
4-cyclopropyl-2-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 9320668
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
1-propan-2-yl-3-[[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9325254
4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde
CID 5164307

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione (CID 9320406) is 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione is CC[C@H]1c2ccsc2CC[NH+]1CN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione?
The InChIKey is FJMPBOISVOCMQR-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H18N2O2S/c1-2-14-12-8-10-23-16(12)7-9-19(14)11-20-15-6-4-3-5-13(15)17(21)18(20)22/h3-6,8,10,14H,2,7,9,11H2,1H3/p+1/t14-/m0/s1.
What are the key properties of 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione?
1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione has a molecular weight of 327.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 9320406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).