methyl 2-amino-5-heptylthiophene-3-carboxylate

C13H21NO2S — CID 72704992

IUPACmethyl 2-amino-5-heptylthiophene-3-carboxylate
SMILESCCCCCCCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C13H21NO2S/c1-3-4-5-6-7-8-10-9-11(12(14)17-10)13(15)16-2/h9H,3-8,14H2,1-2H3
InChIKeyHUFNXSPJUAHQHP-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.63
Rot. Bonds7

About methyl 2-amino-5-heptylthiophene-3-carboxylate

methyl 2-amino-5-heptylthiophene-3-carboxylate (PubChem CID 72704992) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 2-amino-5-heptylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-heptylthiophene-3-carboxylate
PubChem CID72704992
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-amino-5-heptylthiophene-3-carboxylate
SMILESCCCCCCCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C13H21NO2S/c1-3-4-5-6-7-8-10-9-11(12(14)17-10)13(15)16-2/h9H,3-8,14H2,1-2H3
InChIKeyHUFNXSPJUAHQHP-UHFFFAOYSA-N
XLogP3.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-heptylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-heptylthiophene-3-carboxylate (CID 72704992) is methyl 2-amino-5-heptylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-heptylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-heptylthiophene-3-carboxylate is CCCCCCCc1cc(C(=O)OC)c(N)s1.
What is the InChIKey of methyl 2-amino-5-heptylthiophene-3-carboxylate?
The InChIKey is HUFNXSPJUAHQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-4-5-6-7-8-10-9-11(12(14)17-10)13(15)16-2/h9H,3-8,14H2,1-2H3.
What are the key properties of methyl 2-amino-5-heptylthiophene-3-carboxylate?
methyl 2-amino-5-heptylthiophene-3-carboxylate has a molecular weight of 255.38 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-heptylthiophene-3-carboxylate is sourced from PubChem (CID 72704992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).