2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate

C15H19NO3S — CID 47362257

IUPAC2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate
SMILESCCSCCOC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C15H19NO3S/c1-2-20-10-9-19-15(18)12-5-7-13(8-6-12)16-14(17)11-3-4-11/h5-8,11H,2-4,9-10H2,1H3,(H,16,17)
InChIKeySZSNNJFZJGKXLE-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.94
Rot. Bonds7

About 2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate

2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate (PubChem CID 47362257) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate
PubChem CID47362257
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate
SMILESCCSCCOC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C15H19NO3S/c1-2-20-10-9-19-15(18)12-5-7-13(8-6-12)16-14(17)11-3-4-11/h5-8,11H,2-4,9-10H2,1H3,(H,16,17)
InChIKeySZSNNJFZJGKXLE-UHFFFAOYSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl 4-(cyclopropanecarbonylamino)benzoate
CID 52709382
ethyl 4-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149492
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
(2-methylphenyl)methyl 4-(cyclopropanecarbonylamino)benzoate
CID 46669660
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109151140
2-(2-fluorophenoxy)ethyl 4-(cyclopropanecarbonylamino)benzoate
CID 42986213
butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 45372259
butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 31776506
ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 18901321
propyl 4-[[(3R)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 40830394

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of 2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate (CID 47362257) is 2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for 2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for 2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate is CCSCCOC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of 2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate?
The InChIKey is SZSNNJFZJGKXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-20-10-9-19-15(18)12-5-7-13(8-6-12)16-14(17)11-3-4-11/h5-8,11H,2-4,9-10H2,1H3,(H,16,17).
What are the key properties of 2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate?
2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate has a molecular weight of 293.39 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 4-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 47362257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).