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

C22H22ClN3O4S — CID 40869059

IUPACN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C22H22ClN3O4S/c1-14(2)15-6-8-18(9-7-15)30-11-21(27)24-22-19-12-31(28,29)13-20(19)25-26(22)17-5-3-4-16(23)10-17/h3-10,14H,11-13H2,1-2H3,(H,24,27)
InChIKeyPXNUOFICUPLVOG-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.09
Rot. Bonds6

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

N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 40869059) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID40869059
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC NameN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C22H22ClN3O4S/c1-14(2)15-6-8-18(9-7-15)30-11-21(27)24-22-19-12-31(28,29)13-20(19)25-26(22)17-5-3-4-16(23)10-17/h3-10,14H,11-13H2,1-2H3,(H,24,27)
InChIKeyPXNUOFICUPLVOG-UHFFFAOYSA-N
XLogP4.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 3235673
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]-2-phenoxypropanamide
CID 5170335
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 40868518
N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 7484044
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)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-fluorophenoxy)acetamide
CID 7484156
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 4181234
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 4230853
N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-naphthalen-1-yloxyacetamide
CID 40869288
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
CID 40868993
3-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 4127266

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-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide (CID 40869059) is N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is PXNUOFICUPLVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-14(2)15-6-8-18(9-7-15)30-11-21(27)24-22-19-12-31(28,29)13-20(19)25-26(22)17-5-3-4-16(23)10-17/h3-10,14H,11-13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide?
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 459.96 g/mol, XLogP of 4.09, 6 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-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 40869059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).