8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline

C33H30N2O2S — CID 10301548

IUPAC8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCc1ccc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)nc1
InChIInChI=1S/C33H30N2O2S/c1-22(2)28-19-27-9-6-16-34-33(27)31(20-28)26-8-5-7-24(17-26)18-30(32-15-10-23(3)21-35-32)25-11-13-29(14-12-25)38(4,36)37/h5-22H,1-4H3/b30-18+
InChIKeyIJGHHSIAVWWRGI-UXHLAJHPSA-N
MW518.68 g/mol
LogP7.72
Rot. Bonds6

About 8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline

8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline (PubChem CID 10301548) has the molecular formula C33H30N2O2S and a molecular weight of 518.68 g/mol. Its IUPAC name is 8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline.

Molecular Properties

Compound Name8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
PubChem CID10301548
Molecular FormulaC33H30N2O2S
Molecular Weight518.68 g/mol
Exact Mass518.20
IUPAC Name8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCc1ccc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)nc1
InChIInChI=1S/C33H30N2O2S/c1-22(2)28-19-27-9-6-16-34-33(27)31(20-28)26-8-5-7-24(17-26)18-30(32-15-10-23(3)21-35-32)25-11-13-29(14-12-25)38(4,36)37/h5-22H,1-4H3/b30-18+
InChIKeyIJGHHSIAVWWRGI-UXHLAJHPSA-N
XLogP7.72
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiazole Orange
CID 6438345
4-(3-Quinolinyl)-Benzenesulfonamide
CID 122707123
2-(4-(Methylsulfonyl)phenyl)-3-phenylquinoline
CID 46232132
N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)cyclopropanecarboxamide
CID 10129145
2-Methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10144464
8-(3-(2-Fluoro-2-(methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10145470
2-(4-(Methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)-1-(pyridin-3-yl)propan-1-one
CID 10167862
2-(8-(3-(((4-Fluorobenzyl)(4-(methylsulfonyl)phenyl)amino)methyl)phenyl)quinolin-6-yl)-2-methylpropanenitrile
CID 10196596
3-Fluoro-2-methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10210431
8-(3-(2-(Cyclopropylsulfonyl)-2-fluoro-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10211390
8-[3-[2-Dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10211456
8-(3-(2-(Methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10232061

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The IUPAC name of 8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline (CID 10301548) is 8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline.
What is the SMILES notation for 8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The canonical SMILES for 8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline is Cc1ccc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)nc1.
What is the InChIKey of 8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The InChIKey is IJGHHSIAVWWRGI-UXHLAJHPSA-N. The full InChI is InChI=1S/C33H30N2O2S/c1-22(2)28-19-27-9-6-16-34-33(27)31(20-28)26-8-5-7-24(17-26)18-30(32-15-10-23(3)21-35-32)25-11-13-29(14-12-25)38(4,36)37/h5-22H,1-4H3/b30-18+.
What are the key properties of 8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline has a molecular weight of 518.68 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(E)-2-(5-methyl-2-pyridinyl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline is sourced from PubChem (CID 10301548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).