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

C17H24N4O6S — CID 53275029

IUPAC6-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
SMILESCCOC(=O)c1c(NC(=O)/C(N)=N\O)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H24N4O6S/c1-5-26-15(23)11-9-6-7-21(16(24)27-17(2,3)4)8-10(9)28-14(11)19-13(22)12(18)20-25/h25H,5-8H2,1-4H3,(H2,18,20)(H,19,22)
InChIKeyLGSQYPDIIDFPRH-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.90
Rot. Bonds3

About 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

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 (PubChem CID 53275029) has the molecular formula C17H24N4O6S and a molecular weight of 412.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID53275029
Molecular FormulaC17H24N4O6S
Molecular Weight412.47 g/mol
Exact Mass412.14
IUPAC Name6-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
SMILESCCOC(=O)c1c(NC(=O)/C(N)=N\O)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H24N4O6S/c1-5-26-15(23)11-9-6-7-21(16(24)27-17(2,3)4)8-10(9)28-14(11)19-13(22)12(18)20-25/h25H,5-8H2,1-4H3,(H2,18,20)(H,19,22)
InChIKeyLGSQYPDIIDFPRH-UHFFFAOYSA-N
XLogP1.90
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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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 3-O-ethyl 2-[(2,6-dichloropyridine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 155808365
6-O-tert-butyl 3-O-ethyl 2-(1H-pyrazole-5-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 76852265
6-O-tert-butyl 3-O-ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 53290557
tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462166
6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71007517
ethyl 2-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53274986
diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 57384497
diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16949186
diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)/C(N)=N\O)sc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is LGSQYPDIIDFPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O6S/c1-5-26-15(23)11-9-6-7-21(16(24)27-17(2,3)4)8-10(9)28-14(11)19-13(22)12(18)20-25/h25H,5-8H2,1-4H3,(H2,18,20)(H,19,22).
What are the key properties of 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?
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 has a molecular weight of 412.47 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53275029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).