methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate

C12H16N2O3S — CID 118500947

IUPACmethyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate
SMILES[H]/N=N/C(C)C(=O)CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C12H16N2O3S/c1-8(14-13)10(15)5-3-4-9-6-7-11(18-9)12(16)17-2/h6-8,13H,3-5H2,1-2H3/b14-13+
InChIKeyJFMFDNZUCYZVIO-BUHFOSPRSA-N
MW268.34 g/mol
LogP2.85
Rot. Bonds7

About methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate

methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate (PubChem CID 118500947) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate
PubChem CID118500947
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate
SMILES[H]/N=N/C(C)C(=O)CCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C12H16N2O3S/c1-8(14-13)10(15)5-3-4-9-6-7-11(18-9)12(16)17-2/h6-8,13H,3-5H2,1-2H3/b14-13+
InChIKeyJFMFDNZUCYZVIO-BUHFOSPRSA-N
XLogP2.85
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(3-bromopropyl)thiophene-2-carboxylate
CID 10777926
methyl 5-propylthiophene-2-carboxylate
CID 14933665
methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate
CID 10845237
methyl 5-(4-oxobutyl)thiophene-2-carboxylate
CID 23339561
methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate
CID 10512323
methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate
CID 67323031
methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate
CID 75425998
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118048192
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,8R)-3,8-dihydroxynon-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 121278725
methyl 5-(diethylaminomethyl)thiophene-2-carboxylate
CID 71563456
methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate
CID 155937740
ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
CID 67485049

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate (CID 118500947) is methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate is [H]/N=N/C(C)C(=O)CCCc1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate?
The InChIKey is JFMFDNZUCYZVIO-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8(14-13)10(15)5-3-4-9-6-7-11(18-9)12(16)17-2/h6-8,13H,3-5H2,1-2H3/b14-13+.
What are the key properties of methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate?
methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-diazenyl-4-oxohexyl)thiophene-2-carboxylate is sourced from PubChem (CID 118500947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).