methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate

C13H16BrNO3S — CID 78842832

IUPACmethyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)C(C)SCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO3S/c1-8-6-10(14)4-5-11(8)15-12(16)7-19-9(2)13(17)18-3/h4-6,9H,7H2,1-3H3,(H,15,16)
InChIKeyDKTVPJWMNDGCQT-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.99
Rot. Bonds5

About methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate

methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 78842832) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID78842832
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Namemethyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)C(C)SCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO3S/c1-8-6-10(14)4-5-11(8)15-12(16)7-19-9(2)13(17)18-3/h4-6,9H,7H2,1-3H3,(H,15,16)
InChIKeyDKTVPJWMNDGCQT-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78842724
3-amino-N-(4-bromo-2-methylphenyl)butanamide;hydrochloride
CID 119682559
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 43303062
N-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528206
methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
CID 124506827
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244444
2-benzylsulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 4105609
2-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methoxypropanamide
CID 120983378
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
N-(2,4-dibromophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695482
2-(3-aminopyrazin-2-yl)sulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 106679065

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate (CID 78842832) is methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate is COC(=O)C(C)SCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is DKTVPJWMNDGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-8-6-10(14)4-5-11(8)15-12(16)7-19-9(2)13(17)18-3/h4-6,9H,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate?
methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 346.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 78842832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).