(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C22H19FN4O6S — CID 58413023

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)ON2C(=O)CCC2=O)sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCOC3)c12
InChIInChI=1S/C22H19FN4O6S/c1-11-18-20(26-14-3-2-12(23)8-15(14)32-13-6-7-31-9-13)24-10-25-21(18)34-19(11)22(30)33-27-16(28)4-5-17(27)29/h2-3,8,10,13H,4-7,9H2,1H3,(H,24,25,26)/t13-/m1/s1
InChIKeyISETZXMUVYHGNY-CYBMUJFWSA-N
MW486.48 g/mol
LogP3.27
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58413023) has the molecular formula C22H19FN4O6S and a molecular weight of 486.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID58413023
Molecular FormulaC22H19FN4O6S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)ON2C(=O)CCC2=O)sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCOC3)c12
InChIInChI=1S/C22H19FN4O6S/c1-11-18-20(26-14-3-2-12(23)8-15(14)32-13-6-7-31-9-13)24-10-25-21(18)34-19(11)22(30)33-27-16(28)4-5-17(27)29/h2-3,8,10,13H,4-7,9H2,1H3,(H,24,25,26)/t13-/m1/s1
InChIKeyISETZXMUVYHGNY-CYBMUJFWSA-N
XLogP3.27
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 58413023) is (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)ON2C(=O)CCC2=O)sc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCOC3)c12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ISETZXMUVYHGNY-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19FN4O6S/c1-11-18-20(26-14-3-2-12(23)8-15(14)32-13-6-7-31-9-13)24-10-25-21(18)34-19(11)22(30)33-27-16(28)4-5-17(27)29/h2-3,8,10,13H,4-7,9H2,1H3,(H,24,25,26)/t13-/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 486.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-fluoro-2-[(3R)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58413023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).