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

C21H21N3O3S — CID 2160365

IUPACN-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)C2
InChIInChI=1S/C21H21N3O3S/c1-13-7-6-9-18(14(13)2)24-20(16-11-28(26)12-17(16)23-24)22-21(25)15-8-4-5-10-19(15)27-3/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyNSQLMLMQTOOYQC-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.51
Rot. Bonds4

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

N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide (PubChem CID 2160365) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
PubChem CID2160365
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)C2
InChIInChI=1S/C21H21N3O3S/c1-13-7-6-9-18(14(13)2)24-20(16-11-28(26)12-17(16)23-24)22-21(25)15-8-4-5-10-19(15)27-3/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyNSQLMLMQTOOYQC-UHFFFAOYSA-N
XLogP3.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
CID 2160438
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 41060159
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide
CID 11863800
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4,5-trimethoxybenzamide
CID 41060243
2-bromo-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3430003
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
CID 11877741
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 41060149
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 5056426
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
CID 4067648
4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883674
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 2160362
2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 11883775

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide?
The IUPAC name of N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide (CID 2160365) is N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide?
The canonical SMILES for N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)C2.
What is the InChIKey of N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide?
The InChIKey is NSQLMLMQTOOYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-7-6-9-18(14(13)2)24-20(16-11-28(26)12-17(16)23-24)22-21(25)15-8-4-5-10-19(15)27-3/h4-10H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide?
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide has a molecular weight of 395.48 g/mol, XLogP of 3.51, 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-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 2160365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).