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

C18H16BrN3O2S — CID 3243135

IUPAC5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c1C
InChIInChI=1S/C18H16BrN3O2S/c1-10-4-3-5-14(11(10)2)22-17(12-8-25-9-13(12)21-22)20-18(23)15-6-7-16(19)24-15/h3-7H,8-9H2,1-2H3,(H,20,23)
InChIKeyVPVXTJQREPNHFO-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.84
Rot. Bonds3

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

5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 3243135) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
PubChem CID3243135
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c1C
InChIInChI=1S/C18H16BrN3O2S/c1-10-4-3-5-14(11(10)2)22-17(12-8-25-9-13(12)21-22)20-18(23)15-6-7-16(19)24-15/h3-7H,8-9H2,1-2H3,(H,20,23)
InChIKeyVPVXTJQREPNHFO-UHFFFAOYSA-N
XLogP4.84
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (CID 3243135) is 5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide is Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c1C.
What is the InChIKey of 5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The InChIKey is VPVXTJQREPNHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-10-4-3-5-14(11(10)2)22-17(12-8-25-9-13(12)21-22)20-18(23)15-6-7-16(19)24-15/h3-7H,8-9H2,1-2H3,(H,20,23).
What are the key properties of 5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 418.32 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 3243135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).