methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate

C13H21NO2S2 — CID 72705186

IUPACmethyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate
SMILESCCCCCCSCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C13H21NO2S2/c1-3-4-5-6-7-17-9-10-8-11(12(14)18-10)13(15)16-2/h8H,3-7,9,14H2,1-2H3
InChIKeyLTLPZKGBQGVBFA-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.93
Rot. Bonds8

About methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate

methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate (PubChem CID 72705186) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate
PubChem CID72705186
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate
SMILESCCCCCCSCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C13H21NO2S2/c1-3-4-5-6-7-17-9-10-8-11(12(14)18-10)13(15)16-2/h8H,3-7,9,14H2,1-2H3
InChIKeyLTLPZKGBQGVBFA-UHFFFAOYSA-N
XLogP3.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(hexylsulfanylmethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate (CID 72705186) is methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate is CCCCCCSCc1cc(C(=O)OC)c(N)s1.
What is the InChIKey of methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate?
The InChIKey is LTLPZKGBQGVBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-3-4-5-6-7-17-9-10-8-11(12(14)18-10)13(15)16-2/h8H,3-7,9,14H2,1-2H3.
What are the key properties of methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate?
methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate has a molecular weight of 287.45 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(hexylsulfanylmethyl)thiophene-3-carboxylate is sourced from PubChem (CID 72705186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).