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

C20H17BrClN3O2S — CID 3327471

IUPAC5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)CS(=O)C3)c(C)c1
InChIInChI=1S/C20H17BrClN3O2S/c1-11-3-6-18(12(2)7-11)25-19(15-9-28(27)10-17(15)24-25)23-20(26)14-8-13(21)4-5-16(14)22/h3-8H,9-10H2,1-2H3,(H,23,26)
InChIKeyYRHNSTXVEFSRCO-UHFFFAOYSA-N
MW478.80 g/mol
LogP4.92
Rot. Bonds3

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

5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 3327471) has the molecular formula C20H17BrClN3O2S and a molecular weight of 478.80 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID3327471
Molecular FormulaC20H17BrClN3O2S
Molecular Weight478.80 g/mol
Exact Mass476.99
IUPAC Name5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)CS(=O)C3)c(C)c1
InChIInChI=1S/C20H17BrClN3O2S/c1-11-3-6-18(12(2)7-11)25-19(15-9-28(27)10-17(15)24-25)23-20(26)14-8-13(21)4-5-16(14)22/h3-8H,9-10H2,1-2H3,(H,23,26)
InChIKeyYRHNSTXVEFSRCO-UHFFFAOYSA-N
XLogP4.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.80
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-chloro-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160415
4-benzoyl-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3441790
N-[(5R)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-2-carboxamide
CID 11883818
2-cyclohexyl-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 2160206
2-(4-chlorophenoxy)-N-[(5R)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 40856582
N-[(5R)-2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylpropanamide
CID 11883543
2,4-dichloro-N-[(5S)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 41060093
2-bromo-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3430003
3-methyl-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883629
N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-1-carboxamide
CID 5164056
4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 2160425
4-tert-butyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11863902

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 3327471) is 5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)CS(=O)C3)c(C)c1.
What is the InChIKey of 5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is YRHNSTXVEFSRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O2S/c1-11-3-6-18(12(2)7-11)25-19(15-9-28(27)10-17(15)24-25)23-20(26)14-8-13(21)4-5-16(14)22/h3-8H,9-10H2,1-2H3,(H,23,26).
What are the key properties of 5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 478.80 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 3327471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).