methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate

C11H15NO3S — CID 110733948

IUPACmethyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(C)s1
InChIInChI=1S/C11H15NO3S/c1-8-3-4-9(16-8)7-12-10(13)5-6-11(14)15-2/h3-4H,5-7H2,1-2H3,(H,12,13)
InChIKeyKEHSRAMICNSCBD-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.63
Rot. Bonds5

About methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate

methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate (PubChem CID 110733948) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate
PubChem CID110733948
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Namemethyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(C)s1
InChIInChI=1S/C11H15NO3S/c1-8-3-4-9(16-8)7-12-10(13)5-6-11(14)15-2/h3-4H,5-7H2,1-2H3,(H,12,13)
InChIKeyKEHSRAMICNSCBD-UHFFFAOYSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 60776039
methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate
CID 43139690
2-hydroxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 130685032
N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 62058099
methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate
CID 60782313
7-amino-N-[(5-methylthiophen-2-yl)methyl]heptanamide
CID 55029800
6-amino-N-[(5-methylthiophen-2-yl)methyl]hexanamide
CID 62058651
3-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 110733947
3-(cyclopropylamino)-N-[(5-methylthiophen-2-yl)methyl]propanamide
CID 62057057
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62056901
methyl 6-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111897300

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate (CID 110733948) is methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCc1ccc(C)s1.
What is the InChIKey of methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate?
The InChIKey is KEHSRAMICNSCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8-3-4-9(16-8)7-12-10(13)5-6-11(14)15-2/h3-4H,5-7H2,1-2H3,(H,12,13).
What are the key properties of methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate?
methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate has a molecular weight of 241.31 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 110733948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).