4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C27H23N3O2S — CID 3364232

IUPAC4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(C(=O)c4ccccc4)cc2)CSC3)c(C)c1
InChIInChI=1S/C27H23N3O2S/c1-17-8-13-24(18(2)14-17)30-26(22-15-33-16-23(22)29-30)28-27(32)21-11-9-20(10-12-21)25(31)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,32)
InChIKeyXTWGDUKLCYCIKR-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.72
Rot. Bonds5

About 4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 3364232) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID3364232
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Name4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(C(=O)c4ccccc4)cc2)CSC3)c(C)c1
InChIInChI=1S/C27H23N3O2S/c1-17-8-13-24(18(2)14-17)30-26(22-15-33-16-23(22)29-30)28-27(32)21-11-9-20(10-12-21)25(31)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,32)
InChIKeyXTWGDUKLCYCIKR-UHFFFAOYSA-N
XLogP5.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 3364232) is 4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(C(=O)c4ccccc4)cc2)CSC3)c(C)c1.
What is the InChIKey of 4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is XTWGDUKLCYCIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-17-8-13-24(18(2)14-17)30-26(22-15-33-16-23(22)29-30)28-27(32)21-11-9-20(10-12-21)25(31)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,28,32).
What are the key properties of 4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 453.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 3364232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).