methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate

C13H23N3O2S — CID 106045002

IUPACmethyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCCN(C)C(C)C)cc1N
InChIInChI=1S/C13H23N3O2S/c1-9(2)16(3)7-5-6-15-11-8-10(14)12(19-11)13(17)18-4/h8-9,15H,5-7,14H2,1-4H3
InChIKeyARACPYLQKNLJDV-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.26
Rot. Bonds7

About methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate

methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate (PubChem CID 106045002) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate
PubChem CID106045002
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Namemethyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCCN(C)C(C)C)cc1N
InChIInChI=1S/C13H23N3O2S/c1-9(2)16(3)7-5-6-15-11-8-10(14)12(19-11)13(17)18-4/h8-9,15H,5-7,14H2,1-4H3
InChIKeyARACPYLQKNLJDV-UHFFFAOYSA-N
XLogP2.26
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.26
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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Related Compounds

methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
CID 103420123
methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518
ethyl 3-amino-5-[3-(diethylamino)propylamino]thiophene-2-carboxylate
CID 103425959
1-[3-amino-5-[3-(dimethylamino)propylamino]thiophen-2-yl]ethanone
CID 103426166
methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate
CID 103509921
methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate
CID 106039570
methyl 4-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carboxylate
CID 106044634
3-amino-5-[2-[di(propan-2-yl)amino]ethylamino]thiophene-2-carboxamide
CID 103424880
methyl 5-amino-2-[3-[methyl(propan-2-yl)amino]propylamino]pyridine-4-carboxylate
CID 106039508
methyl 3-amino-5-[2-(2-fluorophenyl)ethylamino]thiophene-2-carboxylate
CID 103425708
ethyl 3-amino-5-(propylamino)thiophene-2-carboxylate
CID 103423163
methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate
CID 103426331

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate (CID 106045002) is methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate is COC(=O)c1sc(NCCCN(C)C(C)C)cc1N.
What is the InChIKey of methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate?
The InChIKey is ARACPYLQKNLJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)16(3)7-5-6-15-11-8-10(14)12(19-11)13(17)18-4/h8-9,15H,5-7,14H2,1-4H3.
What are the key properties of methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate?
methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate has a molecular weight of 285.41 g/mol, XLogP of 2.26, 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-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate is sourced from PubChem (CID 106045002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).