ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate

C14H20N6O2S — CID 15471555

IUPACethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(N(C)C)nc(/N=C/N(C)C)c2c1N
InChIInChI=1S/C14H20N6O2S/c1-6-22-13(21)10-9(15)8-11(16-7-19(2)3)17-14(20(4)5)18-12(8)23-10/h7H,6,15H2,1-5H3/b16-7+
InChIKeyBWGAWFTZNHBACR-FRKPEAEDSA-N
MW336.42 g/mol
LogP1.74
Rot. Bonds5

About ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 15471555) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID15471555
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Nameethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(N(C)C)nc(/N=C/N(C)C)c2c1N
InChIInChI=1S/C14H20N6O2S/c1-6-22-13(21)10-9(15)8-11(16-7-19(2)3)17-14(20(4)5)18-12(8)23-10/h7H,6,15H2,1-5H3/b16-7+
InChIKeyBWGAWFTZNHBACR-FRKPEAEDSA-N
XLogP1.74
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 15471555) is ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(N(C)C)nc(/N=C/N(C)C)c2c1N.
What is the InChIKey of ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BWGAWFTZNHBACR-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-6-22-13(21)10-9(15)8-11(16-7-19(2)3)17-14(20(4)5)18-12(8)23-10/h7H,6,15H2,1-5H3/b16-7+.
What are the key properties of ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(dimethylamino)-4-[(E)-dimethylaminomethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 15471555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).