methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C15H12FN3O2S — CID 2239542

IUPACmethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C
InChIInChI=1S/C15H12FN3O2S/c1-8-11-13(19-10-5-3-9(16)4-6-10)17-7-18-14(11)22-12(8)15(20)21-2/h3-7H,1-2H3,(H,17,18,19)
InChIKeyUGGVQUHIBMOFDZ-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.67
Rot. Bonds3

About methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2239542) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2239542
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Namemethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C
InChIInChI=1S/C15H12FN3O2S/c1-8-11-13(19-10-5-3-9(16)4-6-10)17-7-18-14(11)22-12(8)15(20)21-2/h3-7H,1-2H3,(H,17,18,19)
InChIKeyUGGVQUHIBMOFDZ-UHFFFAOYSA-N
XLogP3.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2239542) is methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C.
What is the InChIKey of methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UGGVQUHIBMOFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-8-11-13(19-10-5-3-9(16)4-6-10)17-7-18-14(11)22-12(8)15(20)21-2/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2239542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).