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

C19H16BrN3O4S — CID 3355907

IUPAC4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)cc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H16BrN3O4S/c1-27-15-8-6-14(7-9-15)23-18(16-10-28(25,26)11-17(16)22-23)21-19(24)12-2-4-13(20)5-3-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyITNQGFZEHQNFAA-UHFFFAOYSA-N
MW462.33 g/mol
LogP3.32
Rot. Bonds4

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

4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 3355907) has the molecular formula C19H16BrN3O4S and a molecular weight of 462.33 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID3355907
Molecular FormulaC19H16BrN3O4S
Molecular Weight462.33 g/mol
Exact Mass461.00
IUPAC Name4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)cc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H16BrN3O4S/c1-27-15-8-6-14(7-9-15)23-18(16-10-28(25,26)11-17(16)22-23)21-19(24)12-2-4-13(20)5-3-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyITNQGFZEHQNFAA-UHFFFAOYSA-N
XLogP3.32
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5111017
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
4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3352737
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide
CID 4052288
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4583215
N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
CID 4644517
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-phenylbutanamide
CID 40869190
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide
CID 41411908
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5084952
4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5101582

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 3355907) is 4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)cc2)CS(=O)(=O)C3)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is ITNQGFZEHQNFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O4S/c1-27-15-8-6-14(7-9-15)23-18(16-10-28(25,26)11-17(16)22-23)21-19(24)12-2-4-13(20)5-3-12/h2-9H,10-11H2,1H3,(H,21,24).
What are the key properties of 4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 462.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 3355907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).