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

C18H16BrN3O4S — CID 4217906

IUPAC5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C18H16BrN3O4S/c1-10-3-4-12(7-11(10)2)22-17(13-8-27(24,25)9-14(13)21-22)20-18(23)15-5-6-16(19)26-15/h3-7H,8-9H2,1-2H3,(H,20,23)
InChIKeyZLEQBWVFOKHFOF-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.53
Rot. Bonds3

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

5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 4217906) has the molecular formula C18H16BrN3O4S and a molecular weight of 450.31 g/mol. Its IUPAC name is 5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
PubChem CID4217906
Molecular FormulaC18H16BrN3O4S
Molecular Weight450.31 g/mol
Exact Mass449.00
IUPAC Name5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C18H16BrN3O4S/c1-10-3-4-12(7-11(10)2)22-17(13-8-27(24,25)9-14(13)21-22)20-18(23)15-5-6-16(19)26-15/h3-7H,8-9H2,1-2H3,(H,20,23)
InChIKeyZLEQBWVFOKHFOF-UHFFFAOYSA-N
XLogP3.53
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 5140928
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylbenzamide
CID 5111018
5-bromo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 4181505
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4621626
5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 5177819
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4278497
3-methyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5066283
4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3352737
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3355907
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 4230853
4-methyl-3-nitro-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4277843

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (CID 4217906) is 5-bromo-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 5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-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)c2ccc(Br)o2)CS(=O)(=O)C3)cc1C.
What is the InChIKey of 5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The InChIKey is ZLEQBWVFOKHFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4S/c1-10-3-4-12(7-11(10)2)22-17(13-8-27(24,25)9-14(13)21-22)20-18(23)15-5-6-16(19)26-15/h3-7H,8-9H2,1-2H3,(H,20,23).
What are the key properties of 5-bromo-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
5-bromo-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 450.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-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 4217906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).