N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide

C17H17ClN4O4S — CID 16813154

IUPACN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)C(=O)N1CCCC1
InChIInChI=1S/C17H17ClN4O4S/c18-11-4-3-5-12(8-11)22-15(13-9-27(25,26)10-14(13)20-22)19-16(23)17(24)21-6-1-2-7-21/h3-5,8H,1-2,6-7,9-10H2,(H,19,23)
InChIKeyYUTXVLLKEUQTCQ-UHFFFAOYSA-N
MW408.87 g/mol
LogP1.51
Rot. Bonds2

About N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide

N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide (PubChem CID 16813154) has the molecular formula C17H17ClN4O4S and a molecular weight of 408.87 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide
PubChem CID16813154
Molecular FormulaC17H17ClN4O4S
Molecular Weight408.87 g/mol
Exact Mass408.07
IUPAC NameN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)C(=O)N1CCCC1
InChIInChI=1S/C17H17ClN4O4S/c18-11-4-3-5-12(8-11)22-15(13-9-27(25,26)10-14(13)20-22)19-16(23)17(24)21-6-1-2-7-21/h3-5,8H,1-2,6-7,9-10H2,(H,19,23)
InChIKeyYUTXVLLKEUQTCQ-UHFFFAOYSA-N
XLogP1.51
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]-N-(2-phenylethyl)oxamide
CID 41326248
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 4230853
3-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 4127266
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-(oxolan-2-ylmethyl)oxamide
CID 18586471
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]-4-nitrobenzamide
CID 5069615
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 5170335
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]-N-(3-imidazol-1-ylpropyl)oxamide
CID 41086984
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
CID 5002346

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-oxo-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide (CID 16813154) is N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide is O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)C(=O)N1CCCC1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide?
The InChIKey is YUTXVLLKEUQTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4S/c18-11-4-3-5-12(8-11)22-15(13-9-27(25,26)10-14(13)20-22)19-16(23)17(24)21-6-1-2-7-21/h3-5,8H,1-2,6-7,9-10H2,(H,19,23).
What are the key properties of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide?
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide has a molecular weight of 408.87 g/mol, XLogP of 1.51, 2 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-oxo-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 16813154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).