N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide

C18H15ClN4O5S — CID 16813152

IUPACN'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide
SMILESO=C(NCc1ccco1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2
InChIInChI=1S/C18H15ClN4O5S/c19-11-3-5-12(6-4-11)23-16(14-9-29(26,27)10-15(14)22-23)21-18(25)17(24)20-8-13-2-1-7-28-13/h1-7H,8-10H2,(H,20,24)(H,21,25)
InChIKeyRJWNAUUKNCICNH-UHFFFAOYSA-N
MW434.86 g/mol
LogP1.80
Rot. Bonds4

About N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide

N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide (PubChem CID 16813152) has the molecular formula C18H15ClN4O5S and a molecular weight of 434.86 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide
PubChem CID16813152
Molecular FormulaC18H15ClN4O5S
Molecular Weight434.86 g/mol
Exact Mass434.05
IUPAC NameN'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide
SMILESO=C(NCc1ccco1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2
InChIInChI=1S/C18H15ClN4O5S/c19-11-3-5-12(6-4-11)23-16(14-9-29(26,27)10-15(14)22-23)21-18(25)17(24)20-8-13-2-1-7-28-13/h1-7H,8-10H2,(H,20,24)(H,21,25)
InChIKeyRJWNAUUKNCICNH-UHFFFAOYSA-N
XLogP1.80
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide?
The IUPAC name of N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide (CID 16813152) is N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide?
The canonical SMILES for N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide is O=C(NCc1ccco1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2.
What is the InChIKey of N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide?
The InChIKey is RJWNAUUKNCICNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5S/c19-11-3-5-12(6-4-11)23-16(14-9-29(26,27)10-15(14)22-23)21-18(25)17(24)20-8-13-2-1-7-28-13/h1-7H,8-10H2,(H,20,24)(H,21,25).
What are the key properties of N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide?
N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide has a molecular weight of 434.86 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 16813152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).