ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate

C17H24N2O5S — CID 67650002

IUPACethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate
SMILESCCOC(=O)NCCS(=O)CC(=O)NC/C=C\COc1ccccc1
InChIInChI=1S/C17H24N2O5S/c1-2-23-17(21)19-11-13-25(22)14-16(20)18-10-6-7-12-24-15-8-4-3-5-9-15/h3-9H,2,10-14H2,1H3,(H,18,20)(H,19,21)/b7-6-
InChIKeyHNYPQZGTECWRNH-SREVYHEPSA-N
MW368.46 g/mol
LogP1.23
Rot. Bonds11

About ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate

ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate (PubChem CID 67650002) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate
PubChem CID67650002
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Nameethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate
SMILESCCOC(=O)NCCS(=O)CC(=O)NC/C=C\COc1ccccc1
InChIInChI=1S/C17H24N2O5S/c1-2-23-17(21)19-11-13-25(22)14-16(20)18-10-6-7-12-24-15-8-4-3-5-9-15/h3-9H,2,10-14H2,1H3,(H,18,20)(H,19,21)/b7-6-
InChIKeyHNYPQZGTECWRNH-SREVYHEPSA-N
XLogP1.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate?
The IUPAC name of ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate (CID 67650002) is ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate?
The canonical SMILES for ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate is CCOC(=O)NCCS(=O)CC(=O)NC/C=C\COc1ccccc1.
What is the InChIKey of ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate?
The InChIKey is HNYPQZGTECWRNH-SREVYHEPSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-2-23-17(21)19-11-13-25(22)14-16(20)18-10-6-7-12-24-15-8-4-3-5-9-15/h3-9H,2,10-14H2,1H3,(H,18,20)(H,19,21)/b7-6-.
What are the key properties of ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate?
ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate has a molecular weight of 368.46 g/mol, XLogP of 1.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate is sourced from PubChem (CID 67650002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).