4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid

C15H16N2O6S — CID 7454623

IUPAC4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1c(NC(=O)C=CC(=O)O)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C15H16N2O6S/c1-8(18)17-6-5-9-10(7-17)24-14(13(9)15(22)23-2)16-11(19)3-4-12(20)21/h3-4H,5-7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyAHNVGMKPMRHUPC-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.02
Rot. Bonds4

About 4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid

4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 7454623) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID7454623
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1c(NC(=O)C=CC(=O)O)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C15H16N2O6S/c1-8(18)17-6-5-9-10(7-17)24-14(13(9)15(22)23-2)16-11(19)3-4-12(20)21/h3-4H,5-7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyAHNVGMKPMRHUPC-UHFFFAOYSA-N
XLogP1.02
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid
CID 7172603
methyl 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3637851
methyl 6-acetyl-2-(cyclobutanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950308
methyl 6-acetyl-2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950235
methyl 6-acetyl-2-[(2-phenylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7545973
methyl 6-acetyl-2-[(2-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3415722
methyl 6-acetyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3419733
methyl 6-acetyl-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4190113
methyl 6-acetyl-2-(pyrazine-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950307
methyl 6-acetyl-2-[[2-(2-chlorophenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950289
methyl 6-acetyl-2-[(3-bromobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3513473
methyl 6-acetyl-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41340539

Frequently Asked Questions

What is the IUPAC name of 4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid (CID 7454623) is 4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid is COC(=O)c1c(NC(=O)C=CC(=O)O)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of 4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is AHNVGMKPMRHUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-8(18)17-6-5-9-10(7-17)24-14(13(9)15(22)23-2)16-11(19)3-4-12(20)21/h3-4H,5-7H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid?
4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 352.37 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 7454623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).