3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C14H9ClN2O4S — CID 3283448

IUPAC3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C14H9ClN2O4S/c1-6-9-11(22-10(6)13(19)20)16-14(21)17(12(9)18)8-4-2-7(15)3-5-8/h2-5H,1H3,(H,16,21)(H,19,20)
InChIKeyNFTBIOPIBBTSPQ-UHFFFAOYSA-N
MW336.76 g/mol
LogP2.40
Rot. Bonds2

About 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid

3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 3283448) has the molecular formula C14H9ClN2O4S and a molecular weight of 336.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID3283448
Molecular FormulaC14H9ClN2O4S
Molecular Weight336.76 g/mol
Exact Mass336.00
IUPAC Name3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C14H9ClN2O4S/c1-6-9-11(22-10(6)13(19)20)16-14(21)17(12(9)18)8-4-2-7(15)3-5-8/h2-5H,1H3,(H,16,21)(H,19,20)
InChIKeyNFTBIOPIBBTSPQ-UHFFFAOYSA-N
XLogP2.40
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 3283448) is 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is NFTBIOPIBBTSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4S/c1-6-9-11(22-10(6)13(19)20)16-14(21)17(12(9)18)8-4-2-7(15)3-5-8/h2-5H,1H3,(H,16,21)(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 336.76 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 3283448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).