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

C20H14N2O6S2 — CID 118098068

IUPAC3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1scc2[nH]c(=O)n(-c3cccc(S(=O)(=O)Cc4ccccc4)c3)c(=O)c12
InChIInChI=1S/C20H14N2O6S2/c23-18-16-15(10-29-17(16)19(24)25)21-20(26)22(18)13-7-4-8-14(9-13)30(27,28)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,21,26)(H,24,25)
InChIKeyJZBUDXHNZRKODM-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.41
Rot. Bonds5

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

3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (PubChem CID 118098068) has the molecular formula C20H14N2O6S2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
PubChem CID118098068
Molecular FormulaC20H14N2O6S2
Molecular Weight442.47 g/mol
Exact Mass442.03
IUPAC Name3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1scc2[nH]c(=O)n(-c3cccc(S(=O)(=O)Cc4ccccc4)c3)c(=O)c12
InChIInChI=1S/C20H14N2O6S2/c23-18-16-15(10-29-17(16)19(24)25)21-20(26)22(18)13-7-4-8-14(9-13)30(27,28)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,21,26)(H,24,25)
InChIKeyJZBUDXHNZRKODM-UHFFFAOYSA-N
XLogP2.41
TPSA126.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid (CID 118098068) is 3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is O=C(O)c1scc2[nH]c(=O)n(-c3cccc(S(=O)(=O)Cc4ccccc4)c3)c(=O)c12.
What is the InChIKey of 3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
The InChIKey is JZBUDXHNZRKODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O6S2/c23-18-16-15(10-29-17(16)19(24)25)21-20(26)22(18)13-7-4-8-14(9-13)30(27,28)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,21,26)(H,24,25).
What are the key properties of 3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid?
3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylsulfonylphenyl)-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118098068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).