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

C19H16BrN3O3S — CID 2160339

IUPAC4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)cc2)CS(=O)C3)cc1
InChIInChI=1S/C19H16BrN3O3S/c1-26-15-8-6-14(7-9-15)23-18(16-10-27(25)11-17(16)22-23)21-19(24)12-2-4-13(20)5-3-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyXGNZUKSBLPTCKM-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.66
Rot. Bonds4

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

4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 2160339) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID2160339
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)cc2)CS(=O)C3)cc1
InChIInChI=1S/C19H16BrN3O3S/c1-26-15-8-6-14(7-9-15)23-18(16-10-27(25)11-17(16)22-23)21-19(24)12-2-4-13(20)5-3-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyXGNZUKSBLPTCKM-UHFFFAOYSA-N
XLogP3.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 2160339) is 4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)cc2)CS(=O)C3)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is XGNZUKSBLPTCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-26-15-8-6-14(7-9-15)23-18(16-10-27(25)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-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 446.33 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 2160339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).