methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate

C14H19NO4S — CID 43623717

IUPACmethyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate
SMILESCOCCSCC(=O)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C14H19NO4S/c1-10-4-5-12(11(8-10)14(17)19-3)15-13(16)9-20-7-6-18-2/h4-5,8H,6-7,9H2,1-3H3,(H,15,16)
InChIKeyUGSPYFNRNFAMPX-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.10
Rot. Bonds7

About methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate

methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate (PubChem CID 43623717) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate
PubChem CID43623717
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate
SMILESCOCCSCC(=O)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C14H19NO4S/c1-10-4-5-12(11(8-10)14(17)19-3)15-13(16)9-20-7-6-18-2/h4-5,8H,6-7,9H2,1-3H3,(H,15,16)
InChIKeyUGSPYFNRNFAMPX-UHFFFAOYSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate
CID 43623766
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
CID 60847664
methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
CID 43423614
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate
CID 63564039
N-(3-chloro-2-methylphenyl)-2-(2-methoxyethylsulfanyl)acetamide
CID 51077098
2-[2-(2-aminoethoxy)ethylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 82181054
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate?
The IUPAC name of methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate (CID 43623717) is methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate is COCCSCC(=O)Nc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate?
The InChIKey is UGSPYFNRNFAMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-4-5-12(11(8-10)14(17)19-3)15-13(16)9-20-7-6-18-2/h4-5,8H,6-7,9H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate?
methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate has a molecular weight of 297.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate is sourced from PubChem (CID 43623717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).