6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C16H22N2O5S — CID 71007517

IUPAC6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1c(NC(C)=O)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22N2O5S/c1-9(19)17-13-12(14(20)22-5)10-6-7-18(8-11(10)24-13)15(21)23-16(2,3)4/h6-8H2,1-5H3,(H,17,19)
InChIKeyKZFHXONVNGNYRH-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.79
Rot. Bonds2

About 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 71007517) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID71007517
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCOC(=O)c1c(NC(C)=O)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H22N2O5S/c1-9(19)17-13-12(14(20)22-5)10-6-7-18(8-11(10)24-13)15(21)23-16(2,3)4/h6-8H2,1-5H3,(H,17,19)
InChIKeyKZFHXONVNGNYRH-UHFFFAOYSA-N
XLogP2.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Related Compounds

2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 57384497
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
4-[[3-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]pyridine-3-carboxylic acid
CID 53271017
6-O-tert-butyl 3-O-methyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18894585
6-O-tert-butyl 3-O-methyl 2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18908800
methyl 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3637851
6-O-tert-butyl 3-O-ethyl 2-(2-chloropropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71300036
6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955
6-O-tert-butyl 3-O-ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 53275029
6-O-tert-butyl 2-O-methyl 3-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 58157620
6-O-tert-butyl 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 155808365
methyl 6-acetyl-2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950235

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 71007517) is 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is COC(=O)c1c(NC(C)=O)sc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is KZFHXONVNGNYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-9(19)17-13-12(14(20)22-5)10-6-7-18(8-11(10)24-13)15(21)23-16(2,3)4/h6-8H2,1-5H3,(H,17,19).
What are the key properties of 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 354.43 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 71007517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).