(E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide

C29H25N3O3S — CID 69330253

IUPAC(E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCC(C#N)Cc1cc(-c2cccc(/C=C(/C(N)=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C29H25N3O3S/c1-19(18-30)13-21-15-24-7-4-12-32-28(24)26(17-21)23-6-3-5-20(14-23)16-27(29(31)33)22-8-10-25(11-9-22)36(2,34)35/h3-12,14-17,19H,13H2,1-2H3,(H2,31,33)/b27-16+
InChIKeyPHESCGZNEHOEEV-JVWAILMASA-N
MW495.60 g/mol
LogP5.03
Rot. Bonds7

About (E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide

(E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 69330253) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is (E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID69330253
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC Name(E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCC(C#N)Cc1cc(-c2cccc(/C=C(/C(N)=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C29H25N3O3S/c1-19(18-30)13-21-15-24-7-4-12-32-28(24)26(17-21)23-6-3-5-20(14-23)16-27(29(31)33)22-8-10-25(11-9-22)36(2,34)35/h3-12,14-17,19H,13H2,1-2H3,(H2,31,33)/b27-16+
InChIKeyPHESCGZNEHOEEV-JVWAILMASA-N
XLogP5.03
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide (CID 69330253) is (E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide is CC(C#N)Cc1cc(-c2cccc(/C=C(/C(N)=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of (E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is PHESCGZNEHOEEV-JVWAILMASA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-19(18-30)13-21-15-24-7-4-12-32-28(24)26(17-21)23-6-3-5-20(14-23)16-27(29(31)33)22-8-10-25(11-9-22)36(2,34)35/h3-12,14-17,19H,13H2,1-2H3,(H2,31,33)/b27-16+.
What are the key properties of (E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 495.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(2-cyanopropyl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 69330253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).