2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C19H20FN3O4S — CID 131980452

IUPAC2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C19H20FN3O4S/c1-10(2)27-14-8-12(20)4-5-13(14)23-17-15-11(3)16(19(25)26-7-6-24)28-18(15)22-9-21-17/h4-5,8-10,24H,6-7H2,1-3H3,(H,21,22,23)
InChIKeyAIIJVWCIQHYESH-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.82
Rot. Bonds7

About 2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 131980452) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID131980452
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Name2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIInChI=1S/C19H20FN3O4S/c1-10(2)27-14-8-12(20)4-5-13(14)23-17-15-11(3)16(19(25)26-7-6-24)28-18(15)22-9-21-17/h4-5,8-10,24H,6-7H2,1-3H3,(H,21,22,23)
InChIKeyAIIJVWCIQHYESH-UHFFFAOYSA-N
XLogP3.82
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-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-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 131980452) is 2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCO)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12.
What is the InChIKey of 2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AIIJVWCIQHYESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-10(2)27-14-8-12(20)4-5-13(14)23-17-15-11(3)16(19(25)26-7-6-24)28-18(15)22-9-21-17/h4-5,8-10,24H,6-7H2,1-3H3,(H,21,22,23).
What are the key properties of 2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-(4-fluoro-2-propan-2-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 131980452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).