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

C12H16N2O3S — CID 28860776

IUPAC6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCC(=O)Nc1sc2c(c1C(=O)[O-])CC[NH+](C)C2
InChIInChI=1S/C12H16N2O3S/c1-3-9(15)13-11-10(12(16)17)7-4-5-14(2)6-8(7)18-11/h3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyGULGEYCFVDRBPL-UHFFFAOYSA-N
MW268.34 g/mol
LogP-0.97
Rot. Bonds3

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

6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 28860776) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Name6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID28860776
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCCC(=O)Nc1sc2c(c1C(=O)[O-])CC[NH+](C)C2
InChIInChI=1S/C12H16N2O3S/c1-3-9(15)13-11-10(12(16)17)7-4-5-14(2)6-8(7)18-11/h3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyGULGEYCFVDRBPL-UHFFFAOYSA-N
XLogP-0.97
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-methyl-2-(propanoylamino)-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-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860934
ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135925
4-[(2-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonyl)amino]butanoate
CID 39176043
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
ethyl 6-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7545051
ethyl 2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135881
2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 28866161
2-[[2-(4-methylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28865796
ethyl 2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135953
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7458326
2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095858

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of 6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 28860776) is 6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for 6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for 6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCC(=O)Nc1sc2c(c1C(=O)[O-])CC[NH+](C)C2.
What is the InChIKey of 6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is GULGEYCFVDRBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-9(15)13-11-10(12(16)17)7-4-5-14(2)6-8(7)18-11/h3-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 268.34 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 28860776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).