N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C21H19N3O5S — CID 3278169

IUPACN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)c1C
InChIInChI=1S/C21H19N3O5S/c1-12-4-3-5-17(13(12)2)24-20(15-9-30(26,27)10-16(15)23-24)22-21(25)14-6-7-18-19(8-14)29-11-28-18/h3-8H,9-11H2,1-2H3,(H,22,25)
InChIKeyQGQKJBIJOQVWHW-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.90
Rot. Bonds3

About N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3278169) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID3278169
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC NameN-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)c1C
InChIInChI=1S/C21H19N3O5S/c1-12-4-3-5-17(13(12)2)24-20(15-9-30(26,27)10-16(15)23-24)22-21(25)14-6-7-18-19(8-14)29-11-28-18/h3-8H,9-11H2,1-2H3,(H,22,25)
InChIKeyQGQKJBIJOQVWHW-UHFFFAOYSA-N
XLogP2.90
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 3278169) is N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is Cc1cccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)c1C.
What is the InChIKey of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QGQKJBIJOQVWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-12-4-3-5-17(13(12)2)24-20(15-9-30(26,27)10-16(15)23-24)22-21(25)14-6-7-18-19(8-14)29-11-28-18/h3-8H,9-11H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3278169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).