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

C17H16FN3O2S — CID 3693859

IUPACethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3cc(F)ccc3C)c2c1C
InChIInChI=1S/C17H16FN3O2S/c1-4-23-17(22)14-10(3)13-15(19-8-20-16(13)24-14)21-12-7-11(18)6-5-9(12)2/h5-8H,4H2,1-3H3,(H,19,20,21)
InChIKeyZPWAPZMLZVBLKB-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.37
Rot. Bonds4

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

ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3693859) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3693859
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Nameethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3cc(F)ccc3C)c2c1C
InChIInChI=1S/C17H16FN3O2S/c1-4-23-17(22)14-10(3)13-15(19-8-20-16(13)24-14)21-12-7-11(18)6-5-9(12)2/h5-8H,4H2,1-3H3,(H,19,20,21)
InChIKeyZPWAPZMLZVBLKB-UHFFFAOYSA-N
XLogP4.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 3693859) is ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3cc(F)ccc3C)c2c1C.
What is the InChIKey of ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZPWAPZMLZVBLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-4-23-17(22)14-10(3)13-15(19-8-20-16(13)24-14)21-12-7-11(18)6-5-9(12)2/h5-8H,4H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3693859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).