(E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one

C33H34N2O3S2 — CID 70096132

IUPAC(E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCS(=O)c1ccc(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)=O)cc4cccnc34)c2)C(=O)N2CCCC2)cc1
InChIInChI=1S/C33H34N2O3S2/c1-33(2,40(4)38)27-21-26-11-8-16-34-31(26)29(22-27)25-10-7-9-23(19-25)20-30(32(36)35-17-5-6-18-35)24-12-14-28(15-13-24)39(3)37/h7-16,19-22H,5-6,17-18H2,1-4H3/b30-20+
InChIKeyFLGMULRIUHDWIX-TWKHWXDSSA-N
MW570.78 g/mol
LogP6.42
Rot. Bonds7

About (E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 70096132) has the molecular formula C33H34N2O3S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is (E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID70096132
Molecular FormulaC33H34N2O3S2
Molecular Weight570.78 g/mol
Exact Mass570.20
IUPAC Name(E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCS(=O)c1ccc(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)=O)cc4cccnc34)c2)C(=O)N2CCCC2)cc1
InChIInChI=1S/C33H34N2O3S2/c1-33(2,40(4)38)27-21-26-11-8-16-34-31(26)29(22-27)25-10-7-9-23(19-25)20-30(32(36)35-17-5-6-18-35)24-12-14-28(15-13-24)39(3)37/h7-16,19-22H,5-6,17-18H2,1-4H3/b30-20+
InChIKeyFLGMULRIUHDWIX-TWKHWXDSSA-N
XLogP6.42
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 70096132) is (E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is CS(=O)c1ccc(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)=O)cc4cccnc34)c2)C(=O)N2CCCC2)cc1.
What is the InChIKey of (E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is FLGMULRIUHDWIX-TWKHWXDSSA-N. The full InChI is InChI=1S/C33H34N2O3S2/c1-33(2,40(4)38)27-21-26-11-8-16-34-31(26)29(22-27)25-10-7-9-23(19-25)20-30(32(36)35-17-5-6-18-35)24-12-14-28(15-13-24)39(3)37/h7-16,19-22H,5-6,17-18H2,1-4H3/b30-20+.
What are the key properties of (E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 570.78 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylsulfinylphenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 70096132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).