methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate

C13H22N2O2S2 — CID 103507038

IUPACmethyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCCC(C)C)c(SC)c1N
InChIInChI=1S/C13H22N2O2S2/c1-8(2)6-5-7-15-12-10(18-4)9(14)11(19-12)13(16)17-3/h8,15H,5-7,14H2,1-4H3
InChIKeyXMYKJOFLTZJBPO-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.69
Rot. Bonds7

About methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate

methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 103507038) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
PubChem CID103507038
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Namemethyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCCC(C)C)c(SC)c1N
InChIInChI=1S/C13H22N2O2S2/c1-8(2)6-5-7-15-12-10(18-4)9(14)11(19-12)13(16)17-3/h8,15H,5-7,14H2,1-4H3
InChIKeyXMYKJOFLTZJBPO-UHFFFAOYSA-N
XLogP3.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate (CID 103507038) is methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate is COC(=O)c1sc(NCCCC(C)C)c(SC)c1N.
What is the InChIKey of methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is XMYKJOFLTZJBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-8(2)6-5-7-15-12-10(18-4)9(14)11(19-12)13(16)17-3/h8,15H,5-7,14H2,1-4H3.
What are the key properties of methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate?
methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 302.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 103507038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).