6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C34H35NO3S2 — CID 102098831

IUPAC6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1ccc(Sc2ccc3c(Sc4ccc(C(C)C)cc4)c(/C=C/C4CC(O)CC(=O)O4)cnc3c2)cc1
InChIInChI=1S/C34H35NO3S2/c1-21(2)23-6-11-28(12-7-23)39-30-15-16-31-32(19-30)35-20-25(5-10-27-17-26(36)18-33(37)38-27)34(31)40-29-13-8-24(9-14-29)22(3)4/h5-16,19-22,26-27,36H,17-18H2,1-4H3/b10-5+
InChIKeyRQLCBRLXFIHJBW-BJMVGYQFSA-N
MW569.79 g/mol
LogP8.86
Rot. Bonds8

About 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 102098831) has the molecular formula C34H35NO3S2 and a molecular weight of 569.79 g/mol. Its IUPAC name is 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID102098831
Molecular FormulaC34H35NO3S2
Molecular Weight569.79 g/mol
Exact Mass569.21
IUPAC Name6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1ccc(Sc2ccc3c(Sc4ccc(C(C)C)cc4)c(/C=C/C4CC(O)CC(=O)O4)cnc3c2)cc1
InChIInChI=1S/C34H35NO3S2/c1-21(2)23-6-11-28(12-7-23)39-30-15-16-31-32(19-30)35-20-25(5-10-27-17-26(36)18-33(37)38-27)34(31)40-29-13-8-24(9-14-29)22(3)4/h5-16,19-22,26-27,36H,17-18H2,1-4H3/b10-5+
InChIKeyRQLCBRLXFIHJBW-BJMVGYQFSA-N
XLogP8.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one 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

6-[(E)-2-[7-chloro-6-fluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 102098833
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 46227470
(4R,6S)-6-[(E)-2-[2-cyclopropyl-6,7-difluoro-4-(4-propan-2-ylphenyl)sulfanylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 46227476
(6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 71812272
6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one
CID 58821113
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961
(4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one
CID 25007794
4-hydroxy-6-[(E)-2-(4-phenyl-3-pyridinyl)ethenyl]oxan-2-one
CID 143655792
5-(4-fluorophenyl)-6-[(E)-2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-7-propan-2-yl-1H-1,8-naphthyridin-2-one
CID 67868609
(4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one
CID 71488420
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 57016109
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14229355

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 102098831) is 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1ccc(Sc2ccc3c(Sc4ccc(C(C)C)cc4)c(/C=C/C4CC(O)CC(=O)O4)cnc3c2)cc1.
What is the InChIKey of 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is RQLCBRLXFIHJBW-BJMVGYQFSA-N. The full InChI is InChI=1S/C34H35NO3S2/c1-21(2)23-6-11-28(12-7-23)39-30-15-16-31-32(19-30)35-20-25(5-10-27-17-26(36)18-33(37)38-27)34(31)40-29-13-8-24(9-14-29)22(3)4/h5-16,19-22,26-27,36H,17-18H2,1-4H3/b10-5+.
What are the key properties of 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 569.79 g/mol, XLogP of 8.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4,7-bis[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 102098831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).