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

C20H17N3O4S — CID 2050867

IUPACN-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)C3)cc1
InChIInChI=1S/C20H17N3O4S/c1-12-2-5-14(6-3-12)23-19(15-9-28(25)10-16(15)22-23)21-20(24)13-4-7-17-18(8-13)27-11-26-17/h2-8H,9-11H2,1H3,(H,21,24)
InChIKeyHJKVKSDIJFPWIT-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.92
Rot. Bonds3

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

N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2050867) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID2050867
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)C3)cc1
InChIInChI=1S/C20H17N3O4S/c1-12-2-5-14(6-3-12)23-19(15-9-28(25)10-16(15)22-23)21-20(24)13-4-7-17-18(8-13)27-11-26-17/h2-8H,9-11H2,1H3,(H,21,24)
InChIKeyHJKVKSDIJFPWIT-UHFFFAOYSA-N
XLogP2.92
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 2050867) is N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)C3)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HJKVKSDIJFPWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-12-2-5-14(6-3-12)23-19(15-9-28(25)10-16(15)22-23)21-20(24)13-4-7-17-18(8-13)27-11-26-17/h2-8H,9-11H2,1H3,(H,21,24).
What are the key properties of N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2050867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).