1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid

C13H16N2O4S2 — CID 43328323

IUPAC1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCC(C)c1nn(C2CCS(=O)(=O)C2)c2sc(C(=O)O)cc12
InChIInChI=1S/C13H16N2O4S2/c1-7(2)11-9-5-10(13(16)17)20-12(9)15(14-11)8-3-4-21(18,19)6-8/h5,7-8H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyIOAIDOKMCNETKV-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.28
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid

1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 43328323) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID43328323
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCC(C)c1nn(C2CCS(=O)(=O)C2)c2sc(C(=O)O)cc12
InChIInChI=1S/C13H16N2O4S2/c1-7(2)11-9-5-10(13(16)17)20-12(9)15(14-11)8-3-4-21(18,19)6-8/h5,7-8H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyIOAIDOKMCNETKV-UHFFFAOYSA-N
XLogP2.28
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid (CID 43328323) is 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid is CC(C)c1nn(C2CCS(=O)(=O)C2)c2sc(C(=O)O)cc12.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is IOAIDOKMCNETKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-7(2)11-9-5-10(13(16)17)20-12(9)15(14-11)8-3-4-21(18,19)6-8/h5,7-8H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 43328323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).