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

C16H14FN3O2S — CID 3693860

IUPACethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccccc3F)c2c1C
InChIInChI=1S/C16H14FN3O2S/c1-3-22-16(21)13-9(2)12-14(18-8-19-15(12)23-13)20-11-7-5-4-6-10(11)17/h4-8H,3H2,1-2H3,(H,18,19,20)
InChIKeyLKKBKSIGWHJHIN-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.06
Rot. Bonds4

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

ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3693860) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3693860
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Nameethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccccc3F)c2c1C
InChIInChI=1S/C16H14FN3O2S/c1-3-22-16(21)13-9(2)12-14(18-8-19-15(12)23-13)20-11-7-5-4-6-10(11)17/h4-8H,3H2,1-2H3,(H,18,19,20)
InChIKeyLKKBKSIGWHJHIN-UHFFFAOYSA-N
XLogP4.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 3693860) is ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3ccccc3F)c2c1C.
What is the InChIKey of ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LKKBKSIGWHJHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-3-22-16(21)13-9(2)12-14(18-8-19-15(12)23-13)20-11-7-5-4-6-10(11)17/h4-8H,3H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3693860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).