methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate

C12H18N2O3S — CID 65228982

IUPACmethyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate
SMILESCCCC(CN)C(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H18N2O3S/c1-3-4-8(7-13)11(15)14-9-5-6-18-10(9)12(16)17-2/h5-6,8H,3-4,7,13H2,1-2H3,(H,14,15)
InChIKeyVEQSFGQMVPQIFS-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.85
Rot. Bonds6

About methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate

methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate (PubChem CID 65228982) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate
PubChem CID65228982
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate
SMILESCCCC(CN)C(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H18N2O3S/c1-3-4-8(7-13)11(15)14-9-5-6-18-10(9)12(16)17-2/h5-6,8H,3-4,7,13H2,1-2H3,(H,14,15)
InChIKeyVEQSFGQMVPQIFS-UHFFFAOYSA-N
XLogP1.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]thiophene-2-carboxylate
CID 65228981
methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
CID 79023231
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
CID 114246788
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 4-[2-(aminomethyl)pentanoylamino]benzoate
CID 65229383
methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 896080
2-(aminomethyl)-N-(3-cyanothiophen-2-yl)pentanamide
CID 65228936
methyl 3-[(2-bromo-3-methylbutanoyl)amino]thiophene-2-carboxylate
CID 43130541
methyl 3-[(2-amino-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 79805278
2-(aminomethyl)-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 65225157
methyl 3-(2-cyclopropylpropanoylamino)thiophene-2-carboxylate
CID 79506555
methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate
CID 19655448

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate (CID 65228982) is methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate is CCCC(CN)C(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate?
The InChIKey is VEQSFGQMVPQIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-4-8(7-13)11(15)14-9-5-6-18-10(9)12(16)17-2/h5-6,8H,3-4,7,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate?
methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 65228982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).