6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C11H11F3N2O3S — CID 28860934

IUPAC6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESC[NH+]1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)[O-])C1
InChIInChI=1S/C11H11F3N2O3S/c1-16-3-2-5-6(4-16)20-8(7(5)9(17)18)15-10(19)11(12,13)14/h2-4H2,1H3,(H,15,19)(H,17,18)
InChIKeyYOKZMFLKLRZRCQ-UHFFFAOYSA-N
MW308.28 g/mol
LogP-0.82
Rot. Bonds2

About 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 28860934) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Name6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID28860934
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESC[NH+]1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)[O-])C1
InChIInChI=1S/C11H11F3N2O3S/c1-16-3-2-5-6(4-16)20-8(7(5)9(17)18)15-10(19)11(12,13)14/h2-4H2,1H3,(H,15,19)(H,17,18)
InChIKeyYOKZMFLKLRZRCQ-UHFFFAOYSA-N
XLogP-0.82
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Related Compounds

2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860773
6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860776
4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate
CID 39176043
ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135925
6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861207
2'-[(2,2,2-trifluoroacetyl)amino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylic acid
CID 87626790
2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
CID 87625682
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7458326
methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136089
2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095772
2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095858
ethyl 2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135881

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 28860934) is 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is C[NH+]1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)[O-])C1.
What is the InChIKey of 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is YOKZMFLKLRZRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-16-3-2-5-6(4-16)20-8(7(5)9(17)18)15-10(19)11(12,13)14/h2-4H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 308.28 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 28860934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).