3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

C15H11FN2O3S — CID 6620681

IUPAC3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(Cc3ccccc3F)c(=O)c12
InChIInChI=1S/C15H11FN2O3S/c1-8-11-13(22-12(8)15(20)21)17-7-18(14(11)19)6-9-4-2-3-5-10(9)16/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyRUMSWZJVPYAOFN-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.65
Rot. Bonds3

About 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 6620681) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID6620681
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Name3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(Cc3ccccc3F)c(=O)c12
InChIInChI=1S/C15H11FN2O3S/c1-8-11-13(22-12(8)15(20)21)17-7-18(14(11)19)6-9-4-2-3-5-10(9)16/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyRUMSWZJVPYAOFN-UHFFFAOYSA-N
XLogP2.65
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 6620681) is 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncn(Cc3ccccc3F)c(=O)c12.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is RUMSWZJVPYAOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c1-8-11-13(22-12(8)15(20)21)17-7-18(14(11)19)6-9-4-2-3-5-10(9)16/h2-5,7H,6H2,1H3,(H,20,21).
What are the key properties of 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 6620681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).