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Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate

C16H14FN3O2S — CID 152538690

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccc(F)c2)nc2ccsc12
InChIInChI=1S/C16H14FN3O2S/c1-2-22-15(21)13-14-12(6-7-23-14)19-16(20-13)18-9-10-4-3-5-11(17)8-10/h3-8H,2,9H2,1H3,(H,18,19,20)
InChIKeyYLBPPJZTCGZGQG-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.62
Rot. Bonds5

About Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate

Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 152538690) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound NameEthyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID152538690
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Nameethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccc(F)c2)nc2ccsc12
InChIInChI=1S/C16H14FN3O2S/c1-2-22-15(21)13-14-12(6-7-23-14)19-16(20-13)18-9-10-4-3-5-11(17)8-10/h3-8H,2,9H2,1H3,(H,18,19,20)
InChIKeyYLBPPJZTCGZGQG-UHFFFAOYSA-N
XLogP3.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate (CID 152538690) is ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NCc2cccc(F)c2)nc2ccsc12.
What is the InChIKey of Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is YLBPPJZTCGZGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-2-22-15(21)13-14-12(6-7-23-14)19-16(20-13)18-9-10-4-3-5-11(17)8-10/h3-8H,2,9H2,1H3,(H,18,19,20).
What are the key properties of Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 152538690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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