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

C18H17N3O3S — CID 3445354

IUPACN-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)C3)c(C)c1
InChIInChI=1S/C18H17N3O3S/c1-11-5-6-15(12(2)8-11)21-17(13-9-25(23)10-14(13)20-21)19-18(22)16-4-3-7-24-16/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyBXQGGEXWNJDPBA-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.10
Rot. Bonds3

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

N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 3445354) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
PubChem CID3445354
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)C3)c(C)c1
InChIInChI=1S/C18H17N3O3S/c1-11-5-6-15(12(2)8-11)21-17(13-9-25(23)10-14(13)20-21)19-18(22)16-4-3-7-24-16/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyBXQGGEXWNJDPBA-UHFFFAOYSA-N
XLogP3.10
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (CID 3445354) is N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)C3)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The InChIKey is BXQGGEXWNJDPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-5-6-15(12(2)8-11)21-17(13-9-25(23)10-14(13)20-21)19-18(22)16-4-3-7-24-16/h3-8H,9-10H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 3445354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).