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

C14H9ClFN3O2S — CID 28855389

IUPAC4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C14H9ClFN3O2S/c1-6-10-12(19-7-2-3-9(16)8(15)4-7)17-5-18-13(10)22-11(6)14(20)21/h2-5H,1H3,(H,20,21)(H,17,18,19)
InChIKeyMAWNJZQKVGZSCZ-UHFFFAOYSA-N
MW337.76 g/mol
LogP4.23
Rot. Bonds3

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

4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28855389) has the molecular formula C14H9ClFN3O2S and a molecular weight of 337.76 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28855389
Molecular FormulaC14H9ClFN3O2S
Molecular Weight337.76 g/mol
Exact Mass337.01
IUPAC Name4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C14H9ClFN3O2S/c1-6-10-12(19-7-2-3-9(16)8(15)4-7)17-5-18-13(10)22-11(6)14(20)21/h2-5H,1H3,(H,20,21)(H,17,18,19)
InChIKeyMAWNJZQKVGZSCZ-UHFFFAOYSA-N
XLogP4.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28855389) is 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)c(Cl)c3)c12.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is MAWNJZQKVGZSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O2S/c1-6-10-12(19-7-2-3-9(16)8(15)4-7)17-5-18-13(10)22-11(6)14(20)21/h2-5H,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 337.76 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28855389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).