ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate

C14H18N4O3S — CID 2765718

IUPACethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/NOC
InChIInChI=1S/C14H18N4O3S/c1-5-21-14(19)12-11(16-8-17-20-4)10-9(18(2)3)6-7-15-13(10)22-12/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyRXPUWBRLVMEGFO-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.35
Rot. Bonds6

About ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate

ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2765718) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID2765718
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Nameethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/NOC
InChIInChI=1S/C14H18N4O3S/c1-5-21-14(19)12-11(16-8-17-20-4)10-9(18(2)3)6-7-15-13(10)22-12/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyRXPUWBRLVMEGFO-UHFFFAOYSA-N
XLogP2.35
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate (CID 2765718) is ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/NOC.
What is the InChIKey of ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is RXPUWBRLVMEGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-5-21-14(19)12-11(16-8-17-20-4)10-9(18(2)3)6-7-15-13(10)22-12/h6-8H,5H2,1-4H3,(H,16,17).
What are the key properties of ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate?
ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylamino)-3-[(methoxyamino)methylideneamino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2765718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).