methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate

C14H11FN4O2S — CID 58990407

IUPACmethyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(Nc3ccc(F)cc3)nc(N)nc2s1
InChIInChI=1S/C14H11FN4O2S/c1-21-13(20)10-6-9-11(18-14(16)19-12(9)22-10)17-8-4-2-7(15)3-5-8/h2-6H,1H3,(H3,16,17,18,19)
InChIKeyLYEOFVTVLFJGCP-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.94
Rot. Bonds3

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

methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58990407) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID58990407
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Namemethyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(Nc3ccc(F)cc3)nc(N)nc2s1
InChIInChI=1S/C14H11FN4O2S/c1-21-13(20)10-6-9-11(18-14(16)19-12(9)22-10)17-8-4-2-7(15)3-5-8/h2-6H,1H3,(H3,16,17,18,19)
InChIKeyLYEOFVTVLFJGCP-UHFFFAOYSA-N
XLogP2.94
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 58990407) is methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2c(Nc3ccc(F)cc3)nc(N)nc2s1.
What is the InChIKey of methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LYEOFVTVLFJGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c1-21-13(20)10-6-9-11(18-14(16)19-12(9)22-10)17-8-4-2-7(15)3-5-8/h2-6H,1H3,(H3,16,17,18,19).
What are the key properties of methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58990407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).