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

C21H21N3O4S — CID 4644517

IUPACN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)cc1
InChIInChI=1S/C21H21N3O4S/c1-13-5-4-6-19(14(13)2)24-20(17-11-29(26,27)12-18(17)23-24)22-21(25)15-7-9-16(28-3)10-8-15/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyHMIUSCFDOZREPB-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.18
Rot. Bonds4

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

N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide (PubChem CID 4644517) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
PubChem CID4644517
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)cc1
InChIInChI=1S/C21H21N3O4S/c1-13-5-4-6-19(14(13)2)24-20(17-11-29(26,27)12-18(17)23-24)22-21(25)15-7-9-16(28-3)10-8-15/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyHMIUSCFDOZREPB-UHFFFAOYSA-N
XLogP3.18
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
CID 11877741
3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4095295
4-methoxy-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5111017
4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3355907
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-2-carboxamide
CID 5077987
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4583488
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 41060149
3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 4592858
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4583215
4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883674
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]-3,4,5-trimethoxybenzamide
CID 41060243

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]-4-methoxybenzamide?
The IUPAC name of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide (CID 4644517) is N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)cc1.
What is the InChIKey of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide?
The InChIKey is HMIUSCFDOZREPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-5-4-6-19(14(13)2)24-20(17-11-29(26,27)12-18(17)23-24)22-21(25)15-7-9-16(28-3)10-8-15/h4-10H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide?
N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide has a molecular weight of 411.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-methoxybenzamide is sourced from PubChem (CID 4644517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).