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

C21H19N2O2S2+ — CID 9325216

IUPAC5-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
SMILESCc1ccc2c(c1)C(=O)C(=O)N2C[NH+]1CCc2sccc2[C@@H]1c1cccs1
InChIInChI=1S/C21H18N2O2S2/c1-13-4-5-16-15(11-13)20(24)21(25)23(16)12-22-8-6-17-14(7-10-27-17)19(22)18-3-2-9-26-18/h2-5,7,9-11,19H,6,8,12H2,1H3/p+1/t19-/m1/s1
InChIKeySPHDTLAATAMBHR-LJQANCHMSA-O
MW395.53 g/mol
LogP2.84
Rot. Bonds3

About 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

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 (PubChem CID 9325216) has the molecular formula C21H19N2O2S2+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID9325216
Molecular FormulaC21H19N2O2S2+
Molecular Weight395.53 g/mol
Exact Mass395.09
IUPAC Name5-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
SMILESCc1ccc2c(c1)C(=O)C(=O)N2C[NH+]1CCc2sccc2[C@@H]1c1cccs1
InChIInChI=1S/C21H18N2O2S2/c1-13-4-5-16-15(11-13)20(24)21(25)23(16)12-22-8-6-17-14(7-10-27-17)19(22)18-3-2-9-26-18/h2-5,7,9-11,19H,6,8,12H2,1H3/p+1/t19-/m1/s1
InChIKeySPHDTLAATAMBHR-LJQANCHMSA-O
XLogP2.84
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
CID 9320406
2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9128893
5-ethyl-1-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]indole-2,3-dione
CID 9325280
N-pentan-3-yl-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9129034
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9129252
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-[(4S)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9129249
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
N-methyl-N-[(1S)-1-phenylethyl]-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 11936876
6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9279157
N-(4-chloro-2-fluorophenyl)-2-[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9128880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)C(=O)C(=O)N2C[NH+]1CCc2sccc2[C@@H]1c1cccs1.
What is the InChIKey of 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?
The InChIKey is SPHDTLAATAMBHR-LJQANCHMSA-O. The full InChI is InChI=1S/C21H18N2O2S2/c1-13-4-5-16-15(11-13)20(24)21(25)23(16)12-22-8-6-17-14(7-10-27-17)19(22)18-3-2-9-26-18/h2-5,7,9-11,19H,6,8,12H2,1H3/p+1/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.53 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9325216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).