prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate

C20H23N3O3S — CID 154719814

IUPACprop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1(CCCN=[N+]=[N-])CCC(Sc2ccccc2)=C(C)C1=O
InChIInChI=1S/C20H23N3O3S/c1-3-14-26-19(25)20(11-7-13-22-23-21)12-10-17(15(2)18(20)24)27-16-8-5-4-6-9-16/h3-6,8-9H,1,7,10-14H2,2H3
InChIKeyNEMJQPYSGDKKEJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.22
Rot. Bonds9

About prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate

prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate (PubChem CID 154719814) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
PubChem CID154719814
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Nameprop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1(CCCN=[N+]=[N-])CCC(Sc2ccccc2)=C(C)C1=O
InChIInChI=1S/C20H23N3O3S/c1-3-14-26-19(25)20(11-7-13-22-23-21)12-10-17(15(2)18(20)24)27-16-8-5-4-6-9-16/h3-6,8-9H,1,7,10-14H2,2H3
InChIKeyNEMJQPYSGDKKEJ-UHFFFAOYSA-N
XLogP5.22
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

Prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 25191173
Prop-2-enyl 1-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 11551214
prop-2-enyl (1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 102037618
prop-2-enyl (1S)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 102037619

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The IUPAC name of prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate (CID 154719814) is prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate is C=CCOC(=O)C1(CCCN=[N+]=[N-])CCC(Sc2ccccc2)=C(C)C1=O.
What is the InChIKey of prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The InChIKey is NEMJQPYSGDKKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-14-26-19(25)20(11-7-13-22-23-21)12-10-17(15(2)18(20)24)27-16-8-5-4-6-9-16/h3-6,8-9H,1,7,10-14H2,2H3.
What are the key properties of prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(3-azidopropyl)-3-methyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 154719814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).