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

C15H20N4O2S — CID 2765713

IUPACethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C
InChIInChI=1S/C15H20N4O2S/c1-6-21-15(20)13-12(17-9-18(2)3)11-10(19(4)5)7-8-16-14(11)22-13/h7-9H,6H2,1-5H3/b17-9+
InChIKeyFVGBVZPZELYCND-RQZCQDPDSA-N
MW320.42 g/mol
LogP2.76
Rot. Bonds5

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

ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2765713) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID2765713
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Nameethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C
InChIInChI=1S/C15H20N4O2S/c1-6-21-15(20)13-12(17-9-18(2)3)11-10(19(4)5)7-8-16-14(11)22-13/h7-9H,6H2,1-5H3/b17-9+
InChIKeyFVGBVZPZELYCND-RQZCQDPDSA-N
XLogP2.76
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate (CID 2765713) is ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C.
What is the InChIKey of ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is FVGBVZPZELYCND-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-6-21-15(20)13-12(17-9-18(2)3)11-10(19(4)5)7-8-16-14(11)22-13/h7-9H,6H2,1-5H3/b17-9+.
What are the key properties of ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate?
ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 320.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylamino)-3-(dimethylaminomethylideneamino)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2765713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).