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

C12H19NO2S2 — CID 72705185

IUPACmethyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(CSCCC(C)C)sc1N
InChIInChI=1S/C12H19NO2S2/c1-8(2)4-5-16-7-9-6-10(11(13)17-9)12(14)15-3/h6,8H,4-5,7,13H2,1-3H3
InChIKeyIIVAHJXQFFYGQE-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.40
Rot. Bonds6

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

methyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate (PubChem CID 72705185) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is methyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate
PubChem CID72705185
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Namemethyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(CSCCC(C)C)sc1N
InChIInChI=1S/C12H19NO2S2/c1-8(2)4-5-16-7-9-6-10(11(13)17-9)12(14)15-3/h6,8H,4-5,7,13H2,1-3H3
InChIKeyIIVAHJXQFFYGQE-UHFFFAOYSA-N
XLogP3.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.40
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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Related Compounds

CID 718227
CID 718227
CID 705256
CID 705256
CID 4961635
CID 4961635
CID 3761339
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CID 711175
CID 711175
CID 78263
CID 78263
CID 675878
CID 675878
CID 1477337
CID 1477337
CID 78536
CID 78536
CID 638858
CID 638858
CID 645868
CID 645868
CID 11160187
CID 11160187

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate (CID 72705185) is methyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate is COC(=O)c1cc(CSCCC(C)C)sc1N.
What is the InChIKey of methyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate?
The InChIKey is IIVAHJXQFFYGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-8(2)4-5-16-7-9-6-10(11(13)17-9)12(14)15-3/h6,8H,4-5,7,13H2,1-3H3.
What are the key properties of methyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate?
methyl 2-amino-5-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate has a molecular weight of 273.42 g/mol, XLogP of 3.40, 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-(3-methylbutylsulfanylmethyl)thiophene-3-carboxylate is sourced from PubChem (CID 72705185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).