ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate

C14H20N2O4S — CID 43618313

IUPACethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate
SMILESCCOC(=O)CSCCC(=O)Nc1ccc(N)cc1OC
InChIInChI=1S/C14H20N2O4S/c1-3-20-14(18)9-21-7-6-13(17)16-11-5-4-10(15)8-12(11)19-2/h4-5,8H,3,6-7,9,15H2,1-2H3,(H,16,17)
InChIKeyZVLMTBNPUAWRCT-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.90
Rot. Bonds8

About ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate

ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate (PubChem CID 43618313) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate
PubChem CID43618313
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate
SMILESCCOC(=O)CSCCC(=O)Nc1ccc(N)cc1OC
InChIInChI=1S/C14H20N2O4S/c1-3-20-14(18)9-21-7-6-13(17)16-11-5-4-10(15)8-12(11)19-2/h4-5,8H,3,6-7,9,15H2,1-2H3,(H,16,17)
InChIKeyZVLMTBNPUAWRCT-UHFFFAOYSA-N
XLogP1.90
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-methoxyphenyl)-2-pentylsulfanylacetamide
CID 107748558
methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate
CID 43618014
N-(4-amino-2-methoxyphenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982174
N-(4-amino-2-methoxyphenyl)nonanamide
CID 65447968
N-(4-amino-2-methoxyphenyl)-4-propan-2-ylsulfanylbutanamide
CID 60886583
methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate
CID 43617946
ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618357
N-(4-amino-2-methoxyphenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutanamide
CID 66103319
N-(4-amino-2-methoxyphenyl)-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 43287035
N-(4-amino-2-methoxyphenyl)-3-propylsulfinylpropanamide
CID 61304446
N-(4-amino-2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 28995288
methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
CID 43617765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate (CID 43618313) is ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate is CCOC(=O)CSCCC(=O)Nc1ccc(N)cc1OC.
What is the InChIKey of ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate?
The InChIKey is ZVLMTBNPUAWRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-20-14(18)9-21-7-6-13(17)16-11-5-4-10(15)8-12(11)19-2/h4-5,8H,3,6-7,9,15H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate?
ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate has a molecular weight of 312.39 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 43618313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).