methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate

C16H14BrN3O3S — CID 167744840

IUPACmethyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2ccc(-c3ccc(Br)s3)nn2)oc1C
InChIInChI=1S/C16H14BrN3O3S/c1-9-11(16(21)22-2)7-10(23-9)8-18-15-6-3-12(19-20-15)13-4-5-14(17)24-13/h3-7H,8H2,1-2H3,(H,18,20)
InChIKeyJMXVKZFHPMNOEN-UHFFFAOYSA-N
MW408.28 g/mol
LogP4.27
Rot. Bonds5

About methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 167744840) has the molecular formula C16H14BrN3O3S and a molecular weight of 408.28 g/mol. Its IUPAC name is methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID167744840
Molecular FormulaC16H14BrN3O3S
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC Namemethyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2ccc(-c3ccc(Br)s3)nn2)oc1C
InChIInChI=1S/C16H14BrN3O3S/c1-9-11(16(21)22-2)7-10(23-9)8-18-15-6-3-12(19-20-15)13-4-5-14(17)24-13/h3-7H,8H2,1-2H3,(H,18,20)
InChIKeyJMXVKZFHPMNOEN-UHFFFAOYSA-N
XLogP4.27
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 103626098
methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222394
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81357144
2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475
methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
CID 43773757
methyl 2-methyl-5-[(2-methylanilino)methyl]furan-3-carboxylate
CID 43222319
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-[(1-cyclopropylethylamino)methyl]-2-methylfuran-3-carboxylate
CID 43231961
methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107797435
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716
methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate
CID 115908711
methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate
CID 37477190

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate (CID 167744840) is methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNc2ccc(-c3ccc(Br)s3)nn2)oc1C.
What is the InChIKey of methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is JMXVKZFHPMNOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3S/c1-9-11(16(21)22-2)7-10(23-9)8-18-15-6-3-12(19-20-15)13-4-5-14(17)24-13/h3-7H,8H2,1-2H3,(H,18,20).
What are the key properties of methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 408.28 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 167744840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).