N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide

C21H21N3O5S — CID 4626353

IUPACN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)C(C)Oc2ccccc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C21H21N3O5S/c1-14(29-17-6-4-3-5-7-17)21(25)22-20-18-12-30(26,27)13-19(18)23-24(20)15-8-10-16(28-2)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,25)
InChIKeyZGRFVVJFGSJELB-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.72
Rot. Bonds6

About N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide

N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide (PubChem CID 4626353) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
PubChem CID4626353
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)C(C)Oc2ccccc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C21H21N3O5S/c1-14(29-17-6-4-3-5-7-17)21(25)22-20-18-12-30(26,27)13-19(18)23-24(20)15-8-10-16(28-2)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,25)
InChIKeyZGRFVVJFGSJELB-UHFFFAOYSA-N
XLogP2.72
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide (CID 4626353) is N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide is COc1ccc(-n2nc3c(c2NC(=O)C(C)Oc2ccccc2)CS(=O)(=O)C3)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The InChIKey is ZGRFVVJFGSJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-14(29-17-6-4-3-5-7-17)21(25)22-20-18-12-30(26,27)13-19(18)23-24(20)15-8-10-16(28-2)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide has a molecular weight of 427.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide is sourced from PubChem (CID 4626353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).