4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C19H16N4O6S — CID 4259860

IUPAC4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H16N4O6S/c1-29-15-8-2-12(3-9-15)19(24)20-18-16-10-30(27,28)11-17(16)21-22(18)13-4-6-14(7-5-13)23(25)26/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyRPOLFLJPBZZYPP-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.47
Rot. Bonds5

About 4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 4259860) has the molecular formula C19H16N4O6S and a molecular weight of 428.43 g/mol. Its IUPAC name is 4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID4259860
Molecular FormulaC19H16N4O6S
Molecular Weight428.43 g/mol
Exact Mass428.08
IUPAC Name4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H16N4O6S/c1-29-15-8-2-12(3-9-15)19(24)20-18-16-10-30(27,28)11-17(16)21-22(18)13-4-6-14(7-5-13)23(25)26/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyRPOLFLJPBZZYPP-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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 4259860) is 4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is COc1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C3)cc1.
What is the InChIKey of 4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is RPOLFLJPBZZYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6S/c1-29-15-8-2-12(3-9-15)19(24)20-18-16-10-30(27,28)11-17(16)21-22(18)13-4-6-14(7-5-13)23(25)26/h2-9H,10-11H2,1H3,(H,20,24).
What are the key properties of 4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide 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 4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 4259860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).