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

C17H21N3O3S — CID 3478648

IUPACN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
SMILESCCCC(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2
InChIInChI=1S/C17H21N3O3S/c1-4-6-16(21)18-17-13-9-24(22,23)10-14(13)19-20(17)15-8-5-7-11(2)12(15)3/h5,7-8H,4,6,9-10H2,1-3H3,(H,18,21)
InChIKeyAOEAJFGPRBXXOU-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.66
Rot. Bonds4

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

N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide (PubChem CID 3478648) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
PubChem CID3478648
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
SMILESCCCC(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2
InChIInChI=1S/C17H21N3O3S/c1-4-6-16(21)18-17-13-9-24(22,23)10-14(13)19-20(17)15-8-5-7-11(2)12(15)3/h5,7-8H,4,6,9-10H2,1-3H3,(H,18,21)
InChIKeyAOEAJFGPRBXXOU-UHFFFAOYSA-N
XLogP2.66
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The IUPAC name of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide (CID 3478648) is N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide.
What is the SMILES notation for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The canonical SMILES for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide is CCCC(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2.
What is the InChIKey of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The InChIKey is AOEAJFGPRBXXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-6-16(21)18-17-13-9-24(22,23)10-14(13)19-20(17)15-8-5-7-11(2)12(15)3/h5,7-8H,4,6,9-10H2,1-3H3,(H,18,21).
What are the key properties of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide has a molecular weight of 347.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide is sourced from PubChem (CID 3478648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).