ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate

C16H21NO3S — CID 78978188

IUPACethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1ccc(CSC)cc1
InChIInChI=1S/C16H21NO3S/c1-4-10-17(11-15(18)20-5-2)16(19)14-8-6-13(7-9-14)12-21-3/h4,6-9H,1,5,10-12H2,2-3H3
InChIKeyJWGXYPUTNXLRAO-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.74
Rot. Bonds8

About ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate

ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate (PubChem CID 78978188) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate
PubChem CID78978188
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Nameethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1ccc(CSC)cc1
InChIInChI=1S/C16H21NO3S/c1-4-10-17(11-15(18)20-5-2)16(19)14-8-6-13(7-9-14)12-21-3/h4,6-9H,1,5,10-12H2,2-3H3
InChIKeyJWGXYPUTNXLRAO-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate
CID 78978449
ethyl 2-[prop-2-enyl(thiophene-3-carbonyl)amino]acetate
CID 78978395
ethyl 2-[(4-fluoro-3-methoxybenzoyl)-prop-2-enylamino]acetate
CID 81013907
ethyl 2-[1,3-dihydro-2-benzofuran-5-carbonyl(prop-2-enyl)amino]acetate
CID 78986459
N,N-diethyl-4-(methylsulfanylmethyl)benzamide
CID 60635900
ethyl 2-[ethyl-(4-ethylbenzoyl)amino]acetate
CID 54900748
ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate
CID 103874553
4-acetyl-N,N-bis(prop-2-enyl)benzamide
CID 67089080
ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate
CID 115538918
ethyl 2-[(1,5-dimethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate
CID 113331339
ethyl 2-[(6-oxo-1H-pyridazine-3-carbonyl)-prop-2-enylamino]acetate
CID 113331322
ethyl 2-[1,2-oxazole-3-carbonyl(prop-2-enyl)amino]acetate
CID 79001277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate (CID 78978188) is ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)c1ccc(CSC)cc1.
What is the InChIKey of ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate?
The InChIKey is JWGXYPUTNXLRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-4-10-17(11-15(18)20-5-2)16(19)14-8-6-13(7-9-14)12-21-3/h4,6-9H,1,5,10-12H2,2-3H3.
What are the key properties of ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate?
ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate has a molecular weight of 307.42 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate is sourced from PubChem (CID 78978188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).