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

C14H10ClFN4O2S — CID 68981574

IUPACmethyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3Cl)c2c1N
InChIInChI=1S/C14H10ClFN4O2S/c1-22-14(21)11-10(17)9-12(18-5-19-13(9)23-11)20-8-3-2-6(16)4-7(8)15/h2-5H,17H2,1H3,(H,18,19,20)
InChIKeyDAUFCVZMDLLBDF-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.60
Rot. Bonds3

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

methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 68981574) has the molecular formula C14H10ClFN4O2S and a molecular weight of 352.78 g/mol. Its IUPAC name is methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID68981574
Molecular FormulaC14H10ClFN4O2S
Molecular Weight352.78 g/mol
Exact Mass352.02
IUPAC Namemethyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3Cl)c2c1N
InChIInChI=1S/C14H10ClFN4O2S/c1-22-14(21)11-10(17)9-12(18-5-19-13(9)23-11)20-8-3-2-6(16)4-7(8)15/h2-5H,17H2,1H3,(H,18,19,20)
InChIKeyDAUFCVZMDLLBDF-UHFFFAOYSA-N
XLogP3.60
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 68981574) is methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3Cl)c2c1N.
What is the InChIKey of methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DAUFCVZMDLLBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O2S/c1-22-14(21)11-10(17)9-12(18-5-19-13(9)23-11)20-8-3-2-6(16)4-7(8)15/h2-5H,17H2,1H3,(H,18,19,20).
What are the key properties of methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 352.78 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-(2-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 68981574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).