2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide

C20H18N4O4S — CID 11883775

IUPAC2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)c1cccc([N+](=O)[O-])c1C)C[S@](=O)C2
InChIInChI=1S/C20H18N4O4S/c1-12-6-3-4-8-17(12)23-19(15-10-29(28)11-16(15)22-23)21-20(25)14-7-5-9-18(13(14)2)24(26)27/h3-9H,10-11H2,1-2H3,(H,21,25)/t29-/m0/s1
InChIKeyTYOZCUBIOHLJEG-LJAQVGFWSA-N
MW410.46 g/mol
LogP3.41
Rot. Bonds4

About 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide

2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 11883775) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
PubChem CID11883775
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)c1cccc([N+](=O)[O-])c1C)C[S@](=O)C2
InChIInChI=1S/C20H18N4O4S/c1-12-6-3-4-8-17(12)23-19(15-10-29(28)11-16(15)22-23)21-20(25)14-7-5-9-18(13(14)2)24(26)27/h3-9H,10-11H2,1-2H3,(H,21,25)/t29-/m0/s1
InChIKeyTYOZCUBIOHLJEG-LJAQVGFWSA-N
XLogP3.41
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
CID 4067648
N-[(5R)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 11883721
4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 2160425
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 2160365
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-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
CID 11877741
N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 756282
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 5056426
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 41060149
4-(diethylsulfamoyl)-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 40592288
N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 2160476

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide (CID 11883775) is 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide is Cc1ccccc1-n1nc2c(c1NC(=O)c1cccc([N+](=O)[O-])c1C)C[S@](=O)C2.
What is the InChIKey of 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is TYOZCUBIOHLJEG-LJAQVGFWSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-12-6-3-4-8-17(12)23-19(15-10-29(28)11-16(15)22-23)21-20(25)14-7-5-9-18(13(14)2)24(26)27/h3-9H,10-11H2,1-2H3,(H,21,25)/t29-/m0/s1.
What are the key properties of 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 410.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 11883775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).