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

C19H16N4O6S — CID 4583488

IUPACN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H16N4O6S/c1-29-15-8-6-13(7-9-15)22-18(16-10-30(27,28)11-17(16)21-22)20-19(24)12-2-4-14(5-3-12)23(25)26/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyLTRFDKLYNPGODX-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.47
Rot. Bonds5

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

N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide (PubChem CID 4583488) has the molecular formula C19H16N4O6S and a molecular weight of 428.43 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
PubChem CID4583488
Molecular FormulaC19H16N4O6S
Molecular Weight428.43 g/mol
Exact Mass428.08
IUPAC NameN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H16N4O6S/c1-29-15-8-6-13(7-9-15)22-18(16-10-30(27,28)11-17(16)21-22)20-19(24)12-2-4-14(5-3-12)23(25)26/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyLTRFDKLYNPGODX-UHFFFAOYSA-N
XLogP2.47
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4583215
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-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40869398
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-2-carboxamide
CID 5077987
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-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 5069615
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide
CID 4052288
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide
CID 4582692
N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
CID 4644517
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
CID 40869132
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide (CID 4583488) is N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide is COc1ccc(-n2nc3c(c2NC(=O)c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is LTRFDKLYNPGODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6S/c1-29-15-8-6-13(7-9-15)22-18(16-10-30(27,28)11-17(16)21-22)20-19(24)12-2-4-14(5-3-12)23(25)26/h2-9H,10-11H2,1H3,(H,20,24).
What are the key properties of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide has a molecular weight of 428.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 4583488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).