ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate

C16H23NO4S — CID 10496293

IUPACethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate
SMILESCCOC(=O)CC(=S)N(CCOCCOC)c1ccccc1
InChIInChI=1S/C16H23NO4S/c1-3-21-16(18)13-15(22)17(9-10-20-12-11-19-2)14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3
InChIKeyQUKHMHYFAOWHAJ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.44
Rot. Bonds10

About ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate

ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate (PubChem CID 10496293) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate.

Molecular Properties

Compound Nameethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate
PubChem CID10496293
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nameethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate
SMILESCCOC(=O)CC(=S)N(CCOCCOC)c1ccccc1
InChIInChI=1S/C16H23NO4S/c1-3-21-16(18)13-15(22)17(9-10-20-12-11-19-2)14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3
InChIKeyQUKHMHYFAOWHAJ-UHFFFAOYSA-N
XLogP2.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
CID 146459338
N-(3-amino-3-sulfanylidenepropyl)-3-methoxy-N-phenylpropanamide
CID 62590595
N,N-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]aniline
CID 169196905
1-(2-methoxyethyl)-3-methyl-1-phenylurea
CID 143444649
N-ethyl-2-[3-methoxypropyl(methylsulfonyl)amino]-N-phenylacetamide
CID 113149508
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
CID 10777151
N-butyl-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 164933283
2-(2-methoxyethoxy)-N,N-bis[2-(2-methoxyethoxy)ethyl]ethanamine;toluene
CID 118437277
methyl 4-[N-[2-(N-(4-methoxy-4-oxobutanoyl)anilino)ethyl]anilino]-4-oxobutanoate
CID 2858219
ethyl 2-(N-(3-butoxy-2,2-dimethylpropanoyl)anilino)acetate
CID 70835343
N'-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-N'-phenylpropane-1,3-diamine
CID 104561042

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate?
The IUPAC name of ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate (CID 10496293) is ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate.
What is the SMILES notation for ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate?
The canonical SMILES for ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate is CCOC(=O)CC(=S)N(CCOCCOC)c1ccccc1.
What is the InChIKey of ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate?
The InChIKey is QUKHMHYFAOWHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-21-16(18)13-15(22)17(9-10-20-12-11-19-2)14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3.
What are the key properties of ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate?
ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate has a molecular weight of 325.43 g/mol, XLogP of 2.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate is sourced from PubChem (CID 10496293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).