ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C17H16FN3O2S — CID 4088853

IUPACethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCc3ccc(F)cc3)c2c1C
InChIInChI=1S/C17H16FN3O2S/c1-3-23-17(22)14-10(2)13-15(20-9-21-16(13)24-14)19-8-11-4-6-12(18)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,19,20,21)
InChIKeyPOIONWKVBVUWRM-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.93
Rot. Bonds5

About ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4088853) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4088853
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Nameethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCc3ccc(F)cc3)c2c1C
InChIInChI=1S/C17H16FN3O2S/c1-3-23-17(22)14-10(2)13-15(20-9-21-16(13)24-14)19-8-11-4-6-12(18)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,19,20,21)
InChIKeyPOIONWKVBVUWRM-UHFFFAOYSA-N
XLogP3.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 4088853) is ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NCc3ccc(F)cc3)c2c1C.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is POIONWKVBVUWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-3-23-17(22)14-10(2)13-15(20-9-21-16(13)24-14)19-8-11-4-6-12(18)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4088853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).