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

C28H23NO3S — CID 10434070

IUPAC(E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(-c2ccc(S(=O)c3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIInChI=1S/C28H23NO3S/c30-26(31)18-17-25-28(27(20-8-3-1-4-9-20)24-12-7-19-29(24)25)21-13-15-23(16-14-21)33(32)22-10-5-2-6-11-22/h1-6,8-11,13-18H,7,12,19H2,(H,30,31)/b18-17+
InChIKeyVICLZRJREKDGNQ-ISLYRVAYSA-N
MW453.56 g/mol
LogP6.03
Rot. Bonds6

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

(E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid (PubChem CID 10434070) has the molecular formula C28H23NO3S and a molecular weight of 453.56 g/mol. Its IUPAC name is (E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
PubChem CID10434070
Molecular FormulaC28H23NO3S
Molecular Weight453.56 g/mol
Exact Mass453.14
IUPAC Name(E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(-c2ccc(S(=O)c3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIInChI=1S/C28H23NO3S/c30-26(31)18-17-25-28(27(20-8-3-1-4-9-20)24-12-7-19-29(24)25)21-13-15-23(16-14-21)33(32)22-10-5-2-6-11-22/h1-6,8-11,13-18H,7,12,19H2,(H,30,31)/b18-17+
InChIKeyVICLZRJREKDGNQ-ISLYRVAYSA-N
XLogP6.03
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
CID 10812881
2-(1,2-diphenyl-6,7-dihydro-5H-pyrrolizin-3-yl)propanoic acid
CID 14855731
tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 22335628
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
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
5-chloro-7-phenyl-2,3-dihydro-1H-pyrrolizine
CID 20826016
(E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid
CID 116984372
(Z)-3-phenylprop-2-enoic acid
CID 5372954
4-[(E)-2-carboxyethenyl]naphthalene-2-carboxylic acid
CID 6447549

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid (CID 10434070) is (E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1c(-c2ccc(S(=O)c3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2.
What is the InChIKey of (E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
The InChIKey is VICLZRJREKDGNQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H23NO3S/c30-26(31)18-17-25-28(27(20-8-3-1-4-9-20)24-12-7-19-29(24)25)21-13-15-23(16-14-21)33(32)22-10-5-2-6-11-22/h1-6,8-11,13-18H,7,12,19H2,(H,30,31)/b18-17+.
What are the key properties of (E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid?
(E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid has a molecular weight of 453.56 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 10434070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).