S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate

C21H29NO2S — CID 54306818

IUPACS-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate
SMILESCCCCCCCCNC(=O)C=CSC(=O)CC=Cc1ccccc1
InChIInChI=1S/C21H29NO2S/c1-2-3-4-5-6-10-17-22-20(23)16-18-25-21(24)15-11-14-19-12-8-7-9-13-19/h7-9,11-14,16,18H,2-6,10,15,17H2,1H3,(H,22,23)
InChIKeySICPULBLBPEWMY-UHFFFAOYSA-N
MW359.54 g/mol
LogP5.34
Rot. Bonds12

About S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate

S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate (PubChem CID 54306818) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate.

Molecular Properties

Compound NameS-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate
PubChem CID54306818
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC NameS-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate
SMILESCCCCCCCCNC(=O)C=CSC(=O)CC=Cc1ccccc1
InChIInChI=1S/C21H29NO2S/c1-2-3-4-5-6-10-17-22-20(23)16-18-25-21(24)15-11-14-19-12-8-7-9-13-19/h7-9,11-14,16,18H,2-6,10,15,17H2,1H3,(H,22,23)
InChIKeySICPULBLBPEWMY-UHFFFAOYSA-N
XLogP5.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2E,6Z)-N-decyl-7-phenylhepta-2,6-dienamide
CID 70372352
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
N-butyl-4-phenylbut-2-enamide
CID 154634439
S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate
CID 46854148
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604

Frequently Asked Questions

What is the IUPAC name of S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate?
The IUPAC name of S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate (CID 54306818) is S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate.
What is the SMILES notation for S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate?
The canonical SMILES for S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate is CCCCCCCCNC(=O)C=CSC(=O)CC=Cc1ccccc1.
What is the InChIKey of S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate?
The InChIKey is SICPULBLBPEWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-2-3-4-5-6-10-17-22-20(23)16-18-25-21(24)15-11-14-19-12-8-7-9-13-19/h7-9,11-14,16,18H,2-6,10,15,17H2,1H3,(H,22,23).
What are the key properties of S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate?
S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate has a molecular weight of 359.54 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate is sourced from PubChem (CID 54306818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).