4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C17H14FN3O5S — CID 141309514

IUPAC4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)O)c12
InChIInChI=1S/C17H14FN3O5S/c1-7-12-14(19-6-20-15(12)27-13(7)17(24)25)21-10-4-3-9(18)5-11(10)26-8(2)16(22)23/h3-6,8H,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyLJCNKKJESNMFAE-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.43
Rot. Bonds6

About 4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 141309514) has the molecular formula C17H14FN3O5S and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID141309514
Molecular FormulaC17H14FN3O5S
Molecular Weight391.38 g/mol
Exact Mass391.06
IUPAC Name4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)O)c12
InChIInChI=1S/C17H14FN3O5S/c1-7-12-14(19-6-20-15(12)27-13(7)17(24)25)21-10-4-3-9(18)5-11(10)26-8(2)16(22)23/h3-6,8H,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyLJCNKKJESNMFAE-UHFFFAOYSA-N
XLogP3.43
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58413372
4-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413374
methyl 4-[2-[1-[amino(ethyl)amino]-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67394223
4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421486
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
4-[4-fluoro-2-(2-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 67389815
4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413233
4-[2-[[(3aR,6aS)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421630
4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421506
(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67393685
4-[2-[3-[acetyl(methyl)amino]cyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 76781868
4-[2-(2,2-difluoroethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808099

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 141309514) is 4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)O)c12.
What is the InChIKey of 4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LJCNKKJESNMFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O5S/c1-7-12-14(19-6-20-15(12)27-13(7)17(24)25)21-10-4-3-9(18)5-11(10)26-8(2)16(22)23/h3-6,8H,1-2H3,(H,22,23)(H,24,25)(H,19,20,21).
What are the key properties of 4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 391.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 141309514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).