ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate

C15H19NO2S — CID 62367214

IUPACethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1ccc(SC)cc1
InChIInChI=1S/C15H19NO2S/c1-5-11-16-15(3,14(17)18-6-2)12-7-9-13(19-4)10-8-12/h1,7-10,16H,6,11H2,2-4H3
InChIKeyUIRXWEBWULECHR-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.41
Rot. Bonds6

About ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate

ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate (PubChem CID 62367214) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
PubChem CID62367214
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Nameethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OCC)c1ccc(SC)cc1
InChIInChI=1S/C15H19NO2S/c1-5-11-16-15(3,14(17)18-6-2)12-7-9-13(19-4)10-8-12/h1,7-10,16H,6,11H2,2-4H3
InChIKeyUIRXWEBWULECHR-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
CID 62365825
ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62915549
ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
CID 66191230
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate
CID 55063389
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
CID 61340482
methyl 2-(4-propoxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365989
ethyl 2-(propylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 60796515
methyl 2-(4-propan-2-yloxyphenyl)-2-(prop-2-ynylamino)propanoate
CID 62365990
ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate
CID 62487244
ethyl 2-(4-ethoxyphenyl)-2-(propylamino)propanoate
CID 60795500

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate?
The IUPAC name of ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate (CID 62367214) is ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OCC)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate?
The InChIKey is UIRXWEBWULECHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-5-11-16-15(3,14(17)18-6-2)12-7-9-13(19-4)10-8-12/h1,7-10,16H,6,11H2,2-4H3.
What are the key properties of ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate?
ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate has a molecular weight of 277.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 62367214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).