heptyl thiophene-2-carboxylate

C12H18O2S — CID 574115

IUPACheptyl thiophene-2-carboxylate
SMILESCCCCCCCOC(=O)c1cccs1
InChIInChI=1S/C12H18O2S/c1-2-3-4-5-6-9-14-12(13)11-8-7-10-15-11/h7-8,10H,2-6,9H2,1H3
InChIKeyGHJPQRYSNYFFLJ-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.88
Rot. Bonds7

About heptyl thiophene-2-carboxylate

heptyl thiophene-2-carboxylate (PubChem CID 574115) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is heptyl thiophene-2-carboxylate.

Molecular Properties

Compound Nameheptyl thiophene-2-carboxylate
PubChem CID574115
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nameheptyl thiophene-2-carboxylate
SMILESCCCCCCCOC(=O)c1cccs1
InChIInChI=1S/C12H18O2S/c1-2-3-4-5-6-9-14-12(13)11-8-7-10-15-11/h7-8,10H,2-6,9H2,1H3
InChIKeyGHJPQRYSNYFFLJ-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride
CID 3032008
4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
CID 21182205
nonyl 2-(thiophene-2-carbonylamino)propanoate
CID 6422194
4-cyanobutyl thiophene-2-carboxylate
CID 132538634
hexyl 2-[methyl(thiophene-2-carbonyl)amino]acetate
CID 91704818
decyl 2-[methyl(thiophene-2-carbonyl)amino]acetate
CID 91704823
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
2-sulfanylethyl thiophene-2-carboxylate
CID 175040305
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
decyl 2-thiophen-2-ylacetate
CID 566129
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113

Frequently Asked Questions

What is the IUPAC name of heptyl thiophene-2-carboxylate?
The IUPAC name of heptyl thiophene-2-carboxylate (CID 574115) is heptyl thiophene-2-carboxylate.
What is the SMILES notation for heptyl thiophene-2-carboxylate?
The canonical SMILES for heptyl thiophene-2-carboxylate is CCCCCCCOC(=O)c1cccs1.
What is the InChIKey of heptyl thiophene-2-carboxylate?
The InChIKey is GHJPQRYSNYFFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-2-3-4-5-6-9-14-12(13)11-8-7-10-15-11/h7-8,10H,2-6,9H2,1H3.
What are the key properties of heptyl thiophene-2-carboxylate?
heptyl thiophene-2-carboxylate has a molecular weight of 226.34 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl thiophene-2-carboxylate is sourced from PubChem (CID 574115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).