2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide

C18H13ClN4O5S — CID 4591251

IUPAC2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H13ClN4O5S/c19-15-7-6-12(23(25)26)8-13(15)18(24)20-17-14-9-29(27,28)10-16(14)21-22(17)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)
InChIKeyFECLWHHXWRPQES-UHFFFAOYSA-N
MW432.85 g/mol
LogP3.11
Rot. Bonds4

About 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide

2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide (PubChem CID 4591251) has the molecular formula C18H13ClN4O5S and a molecular weight of 432.85 g/mol. Its IUPAC name is 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide
PubChem CID4591251
Molecular FormulaC18H13ClN4O5S
Molecular Weight432.85 g/mol
Exact Mass432.03
IUPAC Name2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H13ClN4O5S/c19-15-7-6-12(23(25)26)8-13(15)18(24)20-17-14-9-29(27,28)10-16(14)21-22(17)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24)
InChIKeyFECLWHHXWRPQES-UHFFFAOYSA-N
XLogP3.11
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 5069615
3-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 4127266
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
CID 4174562
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5084952
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4583215
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40869398
4-methyl-3-nitro-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4277843
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-phenylbutanamide
CID 40869423
4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 3332447
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 3276414
4-chloro-N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4583154

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide (CID 4591251) is 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide is O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide?
The InChIKey is FECLWHHXWRPQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5S/c19-15-7-6-12(23(25)26)8-13(15)18(24)20-17-14-9-29(27,28)10-16(14)21-22(17)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,24).
What are the key properties of 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide?
2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide has a molecular weight of 432.85 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 4591251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).