N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide

C18H17N3O4S — CID 4073432

IUPACN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C18H17N3O4S/c1-11-5-6-13(8-12(11)2)21-17(19-18(22)16-4-3-7-25-16)14-9-26(23,24)10-15(14)20-21/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyNQBHFHDLCZIYEU-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.76
Rot. Bonds3

About N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide

N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 4073432) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
PubChem CID4073432
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C18H17N3O4S/c1-11-5-6-13(8-12(11)2)21-17(19-18(22)16-4-3-7-25-16)14-9-26(23,24)10-15(14)20-21/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyNQBHFHDLCZIYEU-UHFFFAOYSA-N
XLogP2.76
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (CID 4073432) is N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The InChIKey is NQBHFHDLCZIYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-11-5-6-13(8-12(11)2)21-17(19-18(22)16-4-3-7-25-16)14-9-26(23,24)10-15(14)20-21/h3-8H,9-10H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 4073432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).