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

C20H18ClN3O4S — CID 5170335

IUPACN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
InChIInChI=1S/C20H18ClN3O4S/c1-13(28-16-8-3-2-4-9-16)20(25)22-19-17-11-29(26,27)12-18(17)23-24(19)15-7-5-6-14(21)10-15/h2-10,13H,11-12H2,1H3,(H,22,25)
InChIKeyUNJLMFSKYTYZEH-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.36
Rot. Bonds5

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

N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide (PubChem CID 5170335) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
PubChem CID5170335
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
InChIInChI=1S/C20H18ClN3O4S/c1-13(28-16-8-3-2-4-9-16)20(25)22-19-17-11-29(26,27)12-18(17)23-24(19)15-7-5-6-14(21)10-15/h2-10,13H,11-12H2,1H3,(H,22,25)
InChIKeyUNJLMFSKYTYZEH-UHFFFAOYSA-N
XLogP3.36
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 40782968
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 7096442
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 40869059
4-chloro-N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4583154
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-dimethylbutanamide
CID 16812404
N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide
CID 41326248
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
CID 5002346
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 4181234
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5084952
(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 41048989
(2S)-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 11883550

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide (CID 5170335) is N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide is CC(Oc1ccccc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2.
What is the InChIKey of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
The InChIKey is UNJLMFSKYTYZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-13(28-16-8-3-2-4-9-16)20(25)22-19-17-11-29(26,27)12-18(17)23-24(19)15-7-5-6-14(21)10-15/h2-10,13H,11-12H2,1H3,(H,22,25).
What are the key properties of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide?
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide has a molecular weight of 431.90 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide is sourced from PubChem (CID 5170335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).