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

C16H13F2N3O2S — CID 150055541

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

IUPACethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2cc(F)cc(F)c2)nc2ccsc12
InChIInChI=1S/C16H13F2N3O2S/c1-2-23-15(22)13-14-12(3-4-24-14)20-16(21-13)19-8-9-5-10(17)7-11(18)6-9/h3-7H,2,8H2,1H3,(H,19,20,21)
InChIKeyDMFHPHJQFMULTN-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.76
Rot. Bonds5

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

Ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 150055541) has the molecular formula C16H13F2N3O2S and a molecular weight of 349.36 g/mol. Its IUPAC name is ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound NameEthyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID150055541
Molecular FormulaC16H13F2N3O2S
Molecular Weight349.36 g/mol
Exact Mass349.07
IUPAC Nameethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2cc(F)cc(F)c2)nc2ccsc12
InChIInChI=1S/C16H13F2N3O2S/c1-2-23-15(22)13-14-12(3-4-24-14)20-16(21-13)19-8-9-5-10(17)7-11(18)6-9/h3-7H,2,8H2,1H3,(H,19,20,21)
InChIKeyDMFHPHJQFMULTN-UHFFFAOYSA-N
XLogP3.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of Ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate (CID 150055541) is ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for Ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for Ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NCc2cc(F)cc(F)c2)nc2ccsc12.
What is the InChIKey of Ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is DMFHPHJQFMULTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2S/c1-2-23-15(22)13-14-12(3-4-24-14)20-16(21-13)19-8-9-5-10(17)7-11(18)6-9/h3-7H,2,8H2,1H3,(H,19,20,21).
What are the key properties of Ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate?
Ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[(3,5-difluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 150055541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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