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

C16H14FN3O3S — CID 58413295

IUPACmethyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC)c2c1C
InChIInChI=1S/C16H14FN3O3S/c1-8-12-14(20-10-5-4-9(17)6-11(10)22-2)18-7-19-15(12)24-13(8)16(21)23-3/h4-7H,1-3H3,(H,18,19,20)
InChIKeyDTQVQYXCHIELEY-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.68
Rot. Bonds4

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

methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58413295) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID58413295
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Namemethyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC)c2c1C
InChIInChI=1S/C16H14FN3O3S/c1-8-12-14(20-10-5-4-9(17)6-11(10)22-2)18-7-19-15(12)24-13(8)16(21)23-3/h4-7H,1-3H3,(H,18,19,20)
InChIKeyDTQVQYXCHIELEY-UHFFFAOYSA-N
XLogP3.68
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
methyl 4-[4-fluoro-2-[(1R,2S)-2-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421639
methyl 4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 131731623
methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421801
methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 140567670
methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67382489
methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413134
methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 159191106
methyl 4-[4-fluoro-2-[4-[methoxycarbonyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421512
[4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 138580820
methyl 4-[2-[(2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)oxy]-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 76781901
methyl 4-[4-fluoro-2-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 76779406

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 58413295) is methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC)c2c1C.
What is the InChIKey of methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DTQVQYXCHIELEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c1-8-12-14(20-10-5-4-9(17)6-11(10)22-2)18-7-19-15(12)24-13(8)16(21)23-3/h4-7H,1-3H3,(H,18,19,20).
What are the key properties of methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58413295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).