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

C15H25NO2S2 — CID 72705372

IUPACmethyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate
SMILESCCCCCCCCSCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C15H25NO2S2/c1-3-4-5-6-7-8-9-19-11-12-10-13(14(16)20-12)15(17)18-2/h10H,3-9,11,16H2,1-2H3
InChIKeySAJLYUCJYSIDGY-UHFFFAOYSA-N
MW315.50 g/mol
LogP4.71
Rot. Bonds10

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

methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate (PubChem CID 72705372) has the molecular formula C15H25NO2S2 and a molecular weight of 315.50 g/mol. Its IUPAC name is methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate
PubChem CID72705372
Molecular FormulaC15H25NO2S2
Molecular Weight315.50 g/mol
Exact Mass315.13
IUPAC Namemethyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate
SMILESCCCCCCCCSCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C15H25NO2S2/c1-3-4-5-6-7-8-9-19-11-12-10-13(14(16)20-12)15(17)18-2/h10H,3-9,11,16H2,1-2H3
InChIKeySAJLYUCJYSIDGY-UHFFFAOYSA-N
XLogP4.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.71
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

methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate
CID 72705563
tert-butyl 2-amino-5-decylthiophene-3-carboxylate
CID 21030833
methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
CID 107746201
2-amino-5-hexyl-N-propan-2-ylthiophene-3-carboxamide
CID 43367229
dimethyl 5-aminothiophene-2,4-dicarboxylate
CID 19982419
ethyl 2-amino-5-(2-aminoethyl)thiophene-3-carboxylate
CID 84750743
methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
CID 103420123
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
5-(butylsulfanylmethyl)thiophene-2-carboxylic acid
CID 63378333
(2-amino-5-hexylthiophen-3-yl)-piperidin-1-ylmethanone
CID 43367352

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate (CID 72705372) is methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate is CCCCCCCCSCc1cc(C(=O)OC)c(N)s1.
What is the InChIKey of methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate?
The InChIKey is SAJLYUCJYSIDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S2/c1-3-4-5-6-7-8-9-19-11-12-10-13(14(16)20-12)15(17)18-2/h10H,3-9,11,16H2,1-2H3.
What are the key properties of methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate?
methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate has a molecular weight of 315.50 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate is sourced from PubChem (CID 72705372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).