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Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate

C15H13FN4O2S — CID 150094404

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

IUPACethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccc(F)cn2)nc2ccsc12
InChIInChI=1S/C15H13FN4O2S/c1-2-22-14(21)12-13-11(5-6-23-13)19-15(20-12)18-8-10-4-3-9(16)7-17-10/h3-7H,2,8H2,1H3,(H,18,19,20)
InChIKeyDTXISIGSAJICDM-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.01
Rot. Bonds5

About Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate

Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 150094404) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound NameEthyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID150094404
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Nameethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccc(F)cn2)nc2ccsc12
InChIInChI=1S/C15H13FN4O2S/c1-2-22-14(21)12-13-11(5-6-23-13)19-15(20-12)18-8-10-4-3-9(16)7-17-10/h3-7H,2,8H2,1H3,(H,18,19,20)
InChIKeyDTXISIGSAJICDM-UHFFFAOYSA-N
XLogP3.01
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate (CID 150094404) is ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NCc2ccc(F)cn2)nc2ccsc12.
What is the InChIKey of Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is DTXISIGSAJICDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c1-2-22-14(21)12-13-11(5-6-23-13)19-15(20-12)18-8-10-4-3-9(16)7-17-10/h3-7H,2,8H2,1H3,(H,18,19,20).
What are the key properties of Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[(5-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 150094404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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