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

C12H19NO2S2 — CID 72705184

IUPACmethyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate
SMILESCCCCCSCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C12H19NO2S2/c1-3-4-5-6-16-8-9-7-10(11(13)17-9)12(14)15-2/h7H,3-6,8,13H2,1-2H3
InChIKeyZGRIVIUJOXCHHA-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.54
Rot. Bonds7

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

methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate (PubChem CID 72705184) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate
PubChem CID72705184
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Namemethyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate
SMILESCCCCCSCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C12H19NO2S2/c1-3-4-5-6-16-8-9-7-10(11(13)17-9)12(14)15-2/h7H,3-6,8,13H2,1-2H3
InChIKeyZGRIVIUJOXCHHA-UHFFFAOYSA-N
XLogP3.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.54
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

Ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate
CID 718227
Methyl 2-amino-4-phenylthiophene-3-carboxylate
CID 685886
Methyl 2-amino-5-phenylthiophene-3-carboxylate
CID 705256
ethyl 2-amino-4H,5H,7H-thieno(2,3-c)thiopyran-3-carboxylate
CID 4961635
Ethyl 2-amino-4-(5-methylthiophen-2-yl)thiophene-3-carboxylate
CID 711175
Ethyl 2-amino-5-ethyl-3-thenoate
CID 78263
Methyl-2-amino-5-methyl-3-thiophenecarboxylate
CID 675878
Methyl 2-[(phenylsulfonyl)amino]-3-thiophenecarboxylate
CID 1477337
Ethyl 2-amino-4,5-dimethyl3-thenoate
CID 78536
Methyl 2-amino-4-(2-methylpropyl)thiophene-3-carboxylate
CID 638858
Ethyl 2-amino-4-thiophen-3-ylthiophene-3-carboxylate
CID 645868
2-Amino-5-butyl-3-thiophenecarboxylic acid, methyl ester
CID 11160187

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate (CID 72705184) is methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate is CCCCCSCc1cc(C(=O)OC)c(N)s1.
What is the InChIKey of methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate?
The InChIKey is ZGRIVIUJOXCHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-3-4-5-6-16-8-9-7-10(11(13)17-9)12(14)15-2/h7H,3-6,8,13H2,1-2H3.
What are the key properties of methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate?
methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate has a molecular weight of 273.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(pentylsulfanylmethyl)thiophene-3-carboxylate is sourced from PubChem (CID 72705184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).