methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate

C11H17NO2S — CID 65243717

IUPACmethyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(C)c(C)s1
InChIInChI=1S/C11H17NO2S/c1-7-5-10(15-9(7)3)6-12-8(2)11(13)14-4/h5,8,12H,6H2,1-4H3
InChIKeyOYLFUYKFHAXXNW-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.02
Rot. Bonds4

About methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate

methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate (PubChem CID 65243717) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate
PubChem CID65243717
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(C)c(C)s1
InChIInChI=1S/C11H17NO2S/c1-7-5-10(15-9(7)3)6-12-8(2)11(13)14-4/h5,8,12H,6H2,1-4H3
InChIKeyOYLFUYKFHAXXNW-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-dimethylthiophen-2-yl)methylamino]-N-methylpropanamide
CID 65244115
N-[(4,5-dimethylthiophen-2-yl)methyl]propan-2-amine
CID 59237373
N-cyclopentyl-2-[(4,5-dimethylthiophen-2-yl)methylamino]propanamide
CID 65244170
[4-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]phenyl]urea
CID 65246401
methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
CID 60781980
methyl (2S)-2-[(4-carbamoylthiophen-2-yl)methylamino]propanoate
CID 79613507
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylpentan-2-amine
CID 65246415
2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide
CID 107905367
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-methylsulfonylpropan-2-amine
CID 65246063
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]pentanamide
CID 65241375
methyl 2-(4,5-dimethylthiophen-2-yl)acetate
CID 13351277
2-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propanamide
CID 115750331

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate?
The IUPAC name of methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate (CID 65243717) is methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate is COC(=O)C(C)NCc1cc(C)c(C)s1.
What is the InChIKey of methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate?
The InChIKey is OYLFUYKFHAXXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-7-5-10(15-9(7)3)6-12-8(2)11(13)14-4/h5,8,12H,6H2,1-4H3.
What are the key properties of methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate?
methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate has a molecular weight of 227.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate is sourced from PubChem (CID 65243717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).