(E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid

C28H23NO2S — CID 10812881

IUPAC(E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(-c2ccc(Sc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIInChI=1S/C28H23NO2S/c30-26(31)18-17-25-28(21-13-15-23(16-14-21)32-22-10-5-2-6-11-22)27(20-8-3-1-4-9-20)24-12-7-19-29(24)25/h1-6,8-11,13-18H,7,12,19H2,(H,30,31)/b18-17+
InChIKeyZJDCWFWIPZBPAP-ISLYRVAYSA-N
MW437.56 g/mol
LogP7.02
Rot. Bonds6

About (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid

(E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid (PubChem CID 10812881) has the molecular formula C28H23NO2S and a molecular weight of 437.56 g/mol. Its IUPAC name is (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
PubChem CID10812881
Molecular FormulaC28H23NO2S
Molecular Weight437.56 g/mol
Exact Mass437.14
IUPAC Name(E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(-c2ccc(Sc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIInChI=1S/C28H23NO2S/c30-26(31)18-17-25-28(21-13-15-23(16-14-21)32-22-10-5-2-6-11-22)27(20-8-3-1-4-9-20)24-12-7-19-29(24)25/h1-6,8-11,13-18H,7,12,19H2,(H,30,31)/b18-17+
InChIKeyZJDCWFWIPZBPAP-ISLYRVAYSA-N
XLogP7.02
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,2-diphenyl-6,7-dihydro-5H-pyrrolizin-3-yl)prop-2-enoic acid
CID 67855991
(E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
CID 10835875
(E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
CID 10434070
tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 22335628
2-(1,2-diphenyl-6,7-dihydro-5H-pyrrolizin-3-yl)propanoic acid
CID 14855731
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
CID 2736144
(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531
5-chloro-7-phenyl-2,3-dihydro-1H-pyrrolizine
CID 20826016
3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784879
5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid
CID 58873095
phenylsulfanylbenzene;urea
CID 161199097

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid (CID 10812881) is (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1c(-c2ccc(Sc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2.
What is the InChIKey of (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
The InChIKey is ZJDCWFWIPZBPAP-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H23NO2S/c30-26(31)18-17-25-28(21-13-15-23(16-14-21)32-22-10-5-2-6-11-22)27(20-8-3-1-4-9-20)24-12-7-19-29(24)25/h1-6,8-11,13-18H,7,12,19H2,(H,30,31)/b18-17+.
What are the key properties of (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
(E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid has a molecular weight of 437.56 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 10812881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).