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

C14H10FN3O2S — CID 28855509

IUPAC4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3)c12
InChIInChI=1S/C14H10FN3O2S/c1-7-10-12(18-9-4-2-8(15)3-5-9)16-6-17-13(10)21-11(7)14(19)20/h2-6H,1H3,(H,19,20)(H,16,17,18)
InChIKeyPCNMAFAGYQATHH-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.58
Rot. Bonds3

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

4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28855509) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28855509
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3)c12
InChIInChI=1S/C14H10FN3O2S/c1-7-10-12(18-9-4-2-8(15)3-5-9)16-6-17-13(10)21-11(7)14(19)20/h2-6H,1H3,(H,19,20)(H,16,17,18)
InChIKeyPCNMAFAGYQATHH-UHFFFAOYSA-N
XLogP3.58
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28855509) is 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3)c12.
What is the InChIKey of 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is PCNMAFAGYQATHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c1-7-10-12(18-9-4-2-8(15)3-5-9)16-6-17-13(10)21-11(7)14(19)20/h2-6H,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28855509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).