methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate

C10H7IN2O2S — CID 147757838

IUPACmethyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccnn2)sc1I
InChIInChI=1S/C10H7IN2O2S/c1-15-10(14)6-5-8(16-9(6)11)7-3-2-4-12-13-7/h2-5H,1H3
InChIKeyHDLXAYXILVQPIV-UHFFFAOYSA-N
MW346.15 g/mol
LogP2.60
Rot. Bonds2

About methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate

methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate (PubChem CID 147757838) has the molecular formula C10H7IN2O2S and a molecular weight of 346.15 g/mol. Its IUPAC name is methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate
PubChem CID147757838
Molecular FormulaC10H7IN2O2S
Molecular Weight346.15 g/mol
Exact Mass345.93
IUPAC Namemethyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccnn2)sc1I
InChIInChI=1S/C10H7IN2O2S/c1-15-10(14)6-5-8(16-9(6)11)7-3-2-4-12-13-7/h2-5H,1H3
InChIKeyHDLXAYXILVQPIV-UHFFFAOYSA-N
XLogP2.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl cinnoline-5-carboxylate
CID 133080936
methyl cinnoline-8-carboxylate
CID 133080920
methyl 3,6-dipyridin-2-ylpyridazine-4-carboxylate
CID 6417972
methyl 1-pyridazin-3-yltriazole-4-carboxylate
CID 16727590
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 5-iodo-2-methoxythiophene-3-carboxylate
CID 166155456
methyl 2-methylpyridine-3-carboxylate
CID 7015327
dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 58224320
ethene;5-pyridazin-3-yl-1,3-thiazol-2-amine
CID 144794204
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
CID 87392386
CID 87392386
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate (CID 147757838) is methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate is COC(=O)c1cc(-c2cccnn2)sc1I.
What is the InChIKey of methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate?
The InChIKey is HDLXAYXILVQPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN2O2S/c1-15-10(14)6-5-8(16-9(6)11)7-3-2-4-12-13-7/h2-5H,1H3.
What are the key properties of methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate?
methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate has a molecular weight of 346.15 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-5-pyridazin-3-ylthiophene-3-carboxylate is sourced from PubChem (CID 147757838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).