propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate

C19H19NO4S — CID 175067158

IUPACpropyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate
SMILESC=C(OC(=O)Nc1ccccc1Sc1ccccc1)C(=O)OCCC
InChIInChI=1S/C19H19NO4S/c1-3-13-23-18(21)14(2)24-19(22)20-16-11-7-8-12-17(16)25-15-9-5-4-6-10-15/h4-12H,2-3,13H2,1H3,(H,20,22)
InChIKeyGEYDJSVZPQDYFK-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.85
Rot. Bonds7

About propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate

propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate (PubChem CID 175067158) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate
PubChem CID175067158
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Namepropyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate
SMILESC=C(OC(=O)Nc1ccccc1Sc1ccccc1)C(=O)OCCC
InChIInChI=1S/C19H19NO4S/c1-3-13-23-18(21)14(2)24-19(22)20-16-11-7-8-12-17(16)25-15-9-5-4-6-10-15/h4-12H,2-3,13H2,1H3,(H,20,22)
InChIKeyGEYDJSVZPQDYFK-UHFFFAOYSA-N
XLogP4.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-phenylsulfanylphenyl)carbamate
CID 12668805
2-amino-N-(2-phenylsulfanylphenyl)pentanamide
CID 61253814
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850
(2S)-2-amino-3-methyl-N-(2-phenylsulfanylphenyl)butanamide
CID 61254196
N-(2-phenylsulfanylphenyl)-2-(propylamino)acetamide
CID 60648203
1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
CID 108888275
N-(2-phenylsulfanylphenyl)-N',N'-dipropyloxamide
CID 108515194
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-oxopentanoate
CID 8627359
N-(2-phenylsulfanylphenyl)but-3-enamide
CID 162717598
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615
4-amino-N-(2-phenylsulfanylphenyl)butanamide
CID 61253617
methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate
CID 171691833

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate?
The IUPAC name of propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate (CID 175067158) is propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate.
What is the SMILES notation for propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate?
The canonical SMILES for propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate is C=C(OC(=O)Nc1ccccc1Sc1ccccc1)C(=O)OCCC.
What is the InChIKey of propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate?
The InChIKey is GEYDJSVZPQDYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-3-13-23-18(21)14(2)24-19(22)20-16-11-7-8-12-17(16)25-15-9-5-4-6-10-15/h4-12H,2-3,13H2,1H3,(H,20,22).
What are the key properties of propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate?
propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate has a molecular weight of 357.43 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2-phenylsulfanylphenyl)carbamoyloxy]prop-2-enoate is sourced from PubChem (CID 175067158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).