ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate

C15H21NO4S — CID 116687422

IUPACethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccc(SCC(=O)OC(C)(C)C)c(N)c1
InChIInChI=1S/C15H21NO4S/c1-5-19-14(18)10-6-7-12(11(16)8-10)21-9-13(17)20-15(2,3)4/h6-8H,5,9,16H2,1-4H3
InChIKeyHQDVVWDDQXKTIX-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.88
Rot. Bonds5

About ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate

ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate (PubChem CID 116687422) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
PubChem CID116687422
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccc(SCC(=O)OC(C)(C)C)c(N)c1
InChIInChI=1S/C15H21NO4S/c1-5-19-14(18)10-6-7-12(11(16)8-10)21-9-13(17)20-15(2,3)4/h6-8H,5,9,16H2,1-4H3
InChIKeyHQDVVWDDQXKTIX-UHFFFAOYSA-N
XLogP2.88
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate
CID 68960105
ethyl 3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924173
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
CID 102925477
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116687408
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
ethyl 3-amino-4-(1,3-thiazol-2-ylsulfanyl)benzoate
CID 61305432
2-amino-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoic acid
CID 116686667
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate (CID 116687422) is ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate is CCOC(=O)c1ccc(SCC(=O)OC(C)(C)C)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate?
The InChIKey is HQDVVWDDQXKTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-5-19-14(18)10-6-7-12(11(16)8-10)21-9-13(17)20-15(2,3)4/h6-8H,5,9,16H2,1-4H3.
What are the key properties of ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate?
ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate has a molecular weight of 311.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 116687422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).