N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H23N3O3S — CID 121030631

IUPACN-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C2Oc4ccccc4OC2C)CSC3)c(C)c1
InChIInChI=1S/C23H23N3O3S/c1-13-8-9-18(14(2)10-13)26-22(16-11-30-12-17(16)25-26)24-23(27)21-15(3)28-19-6-4-5-7-20(19)29-21/h4-10,15,21H,11-12H2,1-3H3,(H,24,27)
InChIKeyWIPCSHIBLVYPJZ-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.40
Rot. Bonds3

About N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 121030631) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID121030631
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C2Oc4ccccc4OC2C)CSC3)c(C)c1
InChIInChI=1S/C23H23N3O3S/c1-13-8-9-18(14(2)10-13)26-22(16-11-30-12-17(16)25-26)24-23(27)21-15(3)28-19-6-4-5-7-20(19)29-21/h4-10,15,21H,11-12H2,1-3H3,(H,24,27)
InChIKeyWIPCSHIBLVYPJZ-UHFFFAOYSA-N
XLogP4.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-oxido-2-phenyl-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-phenoxyacetamide
CID 2160297
N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide
CID 3531264
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(2-methoxyphenoxy)acetamide
CID 7484622
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 24892685
N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 4079947
N-(2-(4-methoxyphenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide
CID 4626353
(4R,6S)-4-[4-(2-methoxyphenoxy)phenyl]-3,6-dimethyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136206345
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxyacetamide
CID 3323040
N-(2-(4-fluorophenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide
CID 3563916
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide
CID 4086111
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide
CID 4135624
N-(2-(4-methoxyphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-phenoxyacetamide
CID 4187172

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 121030631) is N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(-n2nc3c(c2NC(=O)C2Oc4ccccc4OC2C)CSC3)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WIPCSHIBLVYPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-13-8-9-18(14(2)10-13)26-22(16-11-30-12-17(16)25-26)24-23(27)21-15(3)28-19-6-4-5-7-20(19)29-21/h4-10,15,21H,11-12H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 121030631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).