methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate

C10H13NO3S — CID 115142589

IUPACmethyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1sccc1C
InChIInChI=1S/C10H13NO3S/c1-7-4-6-15-8(7)3-5-11-9(12)10(13)14-2/h4,6H,3,5H2,1-2H3,(H,11,12)
InChIKeyIVKWCESOZUDTQQ-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.89
Rot. Bonds3

About methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate

methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate (PubChem CID 115142589) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate
PubChem CID115142589
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namemethyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1sccc1C
InChIInChI=1S/C10H13NO3S/c1-7-4-6-15-8(7)3-5-11-9(12)10(13)14-2/h4,6H,3,5H2,1-2H3,(H,11,12)
InChIKeyIVKWCESOZUDTQQ-UHFFFAOYSA-N
XLogP0.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-(3-methylthiophen-2-yl)ethyl]carbamate
CID 115190738
2-amino-3-methoxy-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
CID 120993978
2-(methylamino)-N-[2-(3-methylthiophen-2-yl)ethyl]acetamide
CID 115152050
2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 115164366
3-(methylamino)-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
CID 115153356
(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 115177301
4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 122008876
4-amino-N-[2-(3-methylthiophen-2-yl)ethyl]butanamide
CID 115155462
N-[2-(3-methylthiophen-2-yl)ethyl]azetidine-3-carboxamide
CID 115159059
3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181342
2-[2-(3-methylthiophen-2-yl)ethylamino]ethanol
CID 115216347
4-(3-methylthiophen-2-yl)butan-2-one
CID 11041114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate (CID 115142589) is methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate is COC(=O)C(=O)NCCc1sccc1C.
What is the InChIKey of methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate?
The InChIKey is IVKWCESOZUDTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7-4-6-15-8(7)3-5-11-9(12)10(13)14-2/h4,6H,3,5H2,1-2H3,(H,11,12).
What are the key properties of methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate?
methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate has a molecular weight of 227.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 115142589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).