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

C17H21N3O3S — CID 4303783

IUPACN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(C)C)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C17H21N3O3S/c1-10(2)17(21)18-16-14-8-24(22,23)9-15(14)19-20(16)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3,(H,18,21)
InChIKeyRNEFSUNATUGBOF-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.51
Rot. Bonds3

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

N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide (PubChem CID 4303783) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
PubChem CID4303783
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(C)C)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C17H21N3O3S/c1-10(2)17(21)18-16-14-8-24(22,23)9-15(14)19-20(16)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3,(H,18,21)
InChIKeyRNEFSUNATUGBOF-UHFFFAOYSA-N
XLogP2.51
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide (CID 4303783) is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide is Cc1ccc(-n2nc3c(c2NC(=O)C(C)C)CS(=O)(=O)C3)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide?
The InChIKey is RNEFSUNATUGBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10(2)17(21)18-16-14-8-24(22,23)9-15(14)19-20(16)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3,(H,18,21).
What are the key properties of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide?
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide has a molecular weight of 347.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 4303783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).