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

C20H25N3O3S — CID 5211081

IUPACN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C2CCCCC2)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C20H25N3O3S/c1-13-8-9-16(10-14(13)2)23-19(17-11-27(25,26)12-18(17)22-23)21-20(24)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,21,24)
InChIKeyWEHPALPCIVGDCU-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.44
Rot. Bonds3

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

N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide (PubChem CID 5211081) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide
PubChem CID5211081
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C2CCCCC2)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C20H25N3O3S/c1-13-8-9-16(10-14(13)2)23-19(17-11-27(25,26)12-18(17)22-23)21-20(24)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,21,24)
InChIKeyWEHPALPCIVGDCU-UHFFFAOYSA-N
XLogP3.44
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide
CID 4052288
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
CID 4303783
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 5140928
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide
CID 5111018
1-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 44892859
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4621626
4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 3332447
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4278497
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 44892823
2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 5140889
4-methyl-3-nitro-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4277843
N-[2-(3,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 4121305

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]cyclohexanecarboxamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide (CID 5211081) is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide is Cc1ccc(-n2nc3c(c2NC(=O)C2CCCCC2)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]cyclohexanecarboxamide?
The InChIKey is WEHPALPCIVGDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-13-8-9-16(10-14(13)2)23-19(17-11-27(25,26)12-18(17)22-23)21-20(24)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide?
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide has a molecular weight of 387.51 g/mol, XLogP of 3.44, 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]cyclohexanecarboxamide is sourced from PubChem (CID 5211081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).