methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate

C12H18N2O3S — CID 66387556

IUPACmethyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1sccc1NC(C)=O
InChIInChI=1S/C12H18N2O3S/c1-8(15)14-9-5-6-18-10(9)7-13-12(2,3)11(16)17-4/h5-6,13H,7H2,1-4H3,(H,14,15)
InChIKeyRLDUUUKIGUGLQU-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate

methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate (PubChem CID 66387556) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate
PubChem CID66387556
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1sccc1NC(C)=O
InChIInChI=1S/C12H18N2O3S/c1-8(15)14-9-5-6-18-10(9)7-13-12(2,3)11(16)17-4/h5-6,13H,7H2,1-4H3,(H,14,15)
InChIKeyRLDUUUKIGUGLQU-UHFFFAOYSA-N
XLogP1.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-2-[(3-methylthiophen-2-yl)methylamino]propanoate
CID 43725939
methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate
CID 78952228
N-[2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]thiophen-3-yl]acetamide
CID 106186084
N-[2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophen-3-yl]acetamide
CID 66385194
methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate
CID 66384915
4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid
CID 66387123
N-[2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]thiophen-3-yl]acetamide
CID 115359068
N-[2-[(cyclopropylmethylamino)methyl]thiophen-3-yl]acetamide
CID 66384880
N-[2-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]thiophen-3-yl]acetamide
CID 66386316
N-[2-[(2-hydroxyethylamino)methyl]thiophen-3-yl]acetamide
CID 66386722
N-[2-[(thiophen-3-ylamino)methyl]thiophen-3-yl]acetamide
CID 66385011
N-[2-[(2-ethoxy-4-methylanilino)methyl]thiophen-3-yl]acetamide
CID 66385169

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate (CID 66387556) is methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate is COC(=O)C(C)(C)NCc1sccc1NC(C)=O.
What is the InChIKey of methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate?
The InChIKey is RLDUUUKIGUGLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8(15)14-9-5-6-18-10(9)7-13-12(2,3)11(16)17-4/h5-6,13H,7H2,1-4H3,(H,14,15).
What are the key properties of methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate?
methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate has a molecular weight of 270.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 66387556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).