N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

C14H15N3O3S — CID 866437

IUPACN-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)(=O)C2
InChIInChI=1S/C14H15N3O3S/c1-9-5-3-4-6-13(9)17-14(15-10(2)18)11-7-21(19,20)8-12(11)16-17/h3-6H,7-8H2,1-2H3,(H,15,18)
InChIKeyCECGCDIGLSLLAN-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.57
Rot. Bonds2

About N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (PubChem CID 866437) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
PubChem CID866437
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)(=O)C2
InChIInChI=1S/C14H15N3O3S/c1-9-5-3-4-6-13(9)17-14(15-10(2)18)11-7-21(19,20)8-12(11)16-17/h3-6H,7-8H2,1-2H3,(H,15,18)
InChIKeyCECGCDIGLSLLAN-UHFFFAOYSA-N
XLogP1.57
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The IUPAC name of N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (CID 866437) is N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is CC(=O)Nc1c2c(nn1-c1ccccc1C)CS(=O)(=O)C2.
What is the InChIKey of N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The InChIKey is CECGCDIGLSLLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9-5-3-4-6-13(9)17-14(15-10(2)18)11-7-21(19,20)8-12(11)16-17/h3-6H,7-8H2,1-2H3,(H,15,18).
What are the key properties of N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide has a molecular weight of 305.36 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is sourced from PubChem (CID 866437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).