N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide

C20H22N4O5S — CID 40868925

IUPACN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)CCN1C(=O)c3ccccc3C1=O)CS(=O)(=O)C2
InChIInChI=1S/C20H22N4O5S/c1-20(2,3)24-17(14-10-30(28,29)11-15(14)22-24)21-16(25)8-9-23-18(26)12-6-4-5-7-13(12)19(23)27/h4-7H,8-11H2,1-3H3,(H,21,25)
InChIKeyPOHYCTMXONEVFS-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.69
Rot. Bonds4

About N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 40868925) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID40868925
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C)(C)n1nc2c(c1NC(=O)CCN1C(=O)c3ccccc3C1=O)CS(=O)(=O)C2
InChIInChI=1S/C20H22N4O5S/c1-20(2,3)24-17(14-10-30(28,29)11-15(14)22-24)21-16(25)8-9-23-18(26)12-6-4-5-7-13(12)19(23)27/h4-7H,8-11H2,1-3H3,(H,21,25)
InChIKeyPOHYCTMXONEVFS-UHFFFAOYSA-N
XLogP1.69
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-fluorobenzamide
CID 3634271
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-methylbenzoic acid
CID 1250549
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410
3-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,2,5-oxadiazol-3-yl)propanamide
CID 171980853
N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-methylbenzohydrazide
CID 2672371
3-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 49346171
3-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-2-pyridinyl)propanamide
CID 4175653
N-(2-amino-4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 28867517
N-(4-anilinophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1301535
N-(2,6-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 7290099
N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 17171770

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 40868925) is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide is CC(C)(C)n1nc2c(c1NC(=O)CCN1C(=O)c3ccccc3C1=O)CS(=O)(=O)C2.
What is the InChIKey of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is POHYCTMXONEVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-20(2,3)24-17(14-10-30(28,29)11-15(14)22-24)21-16(25)8-9-23-18(26)12-6-4-5-7-13(12)19(23)27/h4-7H,8-11H2,1-3H3,(H,21,25).
What are the key properties of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 430.49 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 40868925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).