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

C11H17NO2S2 — CID 72705183

IUPACmethyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate
SMILESCCCCSCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C11H17NO2S2/c1-3-4-5-15-7-8-6-9(10(12)16-8)11(13)14-2/h6H,3-5,7,12H2,1-2H3
InChIKeyXKZBXWVYVWNUBP-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.15
Rot. Bonds6

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

methyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate (PubChem CID 72705183) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is methyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate
PubChem CID72705183
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Namemethyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate
SMILESCCCCSCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C11H17NO2S2/c1-3-4-5-15-7-8-6-9(10(12)16-8)11(13)14-2/h6H,3-5,7,12H2,1-2H3
InChIKeyXKZBXWVYVWNUBP-UHFFFAOYSA-N
XLogP3.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.15
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-(butylsulfanylmethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate (CID 72705183) is methyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate is CCCCSCc1cc(C(=O)OC)c(N)s1.
What is the InChIKey of methyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate?
The InChIKey is XKZBXWVYVWNUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-3-4-5-15-7-8-6-9(10(12)16-8)11(13)14-2/h6H,3-5,7,12H2,1-2H3.
What are the key properties of methyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate?
methyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate has a molecular weight of 259.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(butylsulfanylmethyl)thiophene-3-carboxylate is sourced from PubChem (CID 72705183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).