methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate

C12H16N2O3S — CID 43618012

IUPACmethyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)Nc1cccc(N)c1C
InChIInChI=1S/C12H16N2O3S/c1-8-9(13)4-3-5-10(8)14-11(15)6-18-7-12(16)17-2/h3-5H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyVYPVMBKGSZYNQW-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate

methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 43618012) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID43618012
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)Nc1cccc(N)c1C
InChIInChI=1S/C12H16N2O3S/c1-8-9(13)4-3-5-10(8)14-11(15)6-18-7-12(16)17-2/h3-5H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyVYPVMBKGSZYNQW-UHFFFAOYSA-N
XLogP1.42
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methylphenyl)-2-(2-methylfuran-3-yl)sulfanylacetamide
CID 107780020
methyl 2-[3-(3-amino-2-methylanilino)-3-oxopropyl]sulfonylacetate
CID 43618125
N-(3-amino-2-methylphenyl)-2-cyclopentylsulfanylacetamide
CID 55136606
N-(3-amino-2-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 61296037
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
(3-amino-2-methylphenyl)urea
CID 16770559
N-(3-amino-2-methylphenyl)-3-(dimethylamino)propanamide
CID 16792974
N-(3-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 28995274
N-(3-amino-2-methylphenyl)-2-(4-oxo-1-pyridinyl)acetamide
CID 62880154
N-(3-amino-2-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetamide
CID 62206392
N-(3-amino-2-methylphenyl)-2-indol-1-ylacetamide
CID 43247265
N-(3-amino-2-methylphenyl)-3-(2,6-dimethylphenoxy)propanamide
CID 16783456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate (CID 43618012) is methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate is COC(=O)CSCC(=O)Nc1cccc(N)c1C.
What is the InChIKey of methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is VYPVMBKGSZYNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-9(13)4-3-5-10(8)14-11(15)6-18-7-12(16)17-2/h3-5H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate?
methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 268.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-amino-2-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 43618012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).