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

C20H18FN3O5S — CID 58421630

IUPAC4-[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
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC3C[C@@H]4OCO[C@@H]4C3)c12
InChIInChI=1S/C20H18FN3O5S/c1-9-16-18(22-7-23-19(16)30-17(9)20(25)26)24-12-3-2-10(21)4-13(12)29-11-5-14-15(6-11)28-8-27-14/h2-4,7,11,14-15H,5-6,8H2,1H3,(H,25,26)(H,22,23,24)/t11?,14-,15+
InChIKeyKJUIHZPOOWAUTF-PHTAMDTFSA-N
MW431.45 g/mol
LogP3.86
Rot. Bonds5

About 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

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 (PubChem CID 58421630) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID58421630
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Name4-[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
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC3C[C@@H]4OCO[C@@H]4C3)c12
InChIInChI=1S/C20H18FN3O5S/c1-9-16-18(22-7-23-19(16)30-17(9)20(25)26)24-12-3-2-10(21)4-13(12)29-11-5-14-15(6-11)28-8-27-14/h2-4,7,11,14-15H,5-6,8H2,1H3,(H,25,26)(H,22,23,24)/t11?,14-,15+
InChIKeyKJUIHZPOOWAUTF-PHTAMDTFSA-N
XLogP3.86
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC3C[C@@H]4OCO[C@@H]4C3)c12.
What is the InChIKey of 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?
The InChIKey is KJUIHZPOOWAUTF-PHTAMDTFSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-9-16-18(22-7-23-19(16)30-17(9)20(25)26)24-12-3-2-10(21)4-13(12)29-11-5-14-15(6-11)28-8-27-14/h2-4,7,11,14-15H,5-6,8H2,1H3,(H,25,26)(H,22,23,24)/t11?,14-,15+.
What are the key properties of 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?
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 has a molecular weight of 431.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58421630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).