5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid

C28H31ClN2O3S2 — CID 57079096

IUPAC5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid
SMILESCN(C)C(=O)CCC(S)C(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(S)CCC(=O)O
InChIInChI=1S/C28H31ClN2O3S2/c1-31(2)26(32)14-12-24(35)28(25(36)13-15-27(33)34)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(29)17-23(19)30-22/h3-11,16-17,24-25,28,35-36H,12-15H2,1-2H3,(H,33,34)
InChIKeyWMQCXTVBTVYCIZ-UHFFFAOYSA-N
MW543.15 g/mol
LogP6.47
Rot. Bonds11

About 5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid

5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid (PubChem CID 57079096) has the molecular formula C28H31ClN2O3S2 and a molecular weight of 543.15 g/mol. Its IUPAC name is 5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid.

Molecular Properties

Compound Name5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid
PubChem CID57079096
Molecular FormulaC28H31ClN2O3S2
Molecular Weight543.15 g/mol
Exact Mass542.15
IUPAC Name5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid
SMILESCN(C)C(=O)CCC(S)C(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(S)CCC(=O)O
InChIInChI=1S/C28H31ClN2O3S2/c1-31(2)26(32)14-12-24(35)28(25(36)13-15-27(33)34)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(29)17-23(19)30-22/h3-11,16-17,24-25,28,35-36H,12-15H2,1-2H3,(H,33,34)
InChIKeyWMQCXTVBTVYCIZ-UHFFFAOYSA-N
XLogP6.47
TPSA70.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.15
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid?
The IUPAC name of 5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid (CID 57079096) is 5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid.
What is the SMILES notation for 5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid?
The canonical SMILES for 5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid is CN(C)C(=O)CCC(S)C(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(S)CCC(=O)O.
What is the InChIKey of 5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid?
The InChIKey is WMQCXTVBTVYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3S2/c1-31(2)26(32)14-12-24(35)28(25(36)13-15-27(33)34)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(29)17-23(19)30-22/h3-11,16-17,24-25,28,35-36H,12-15H2,1-2H3,(H,33,34).
What are the key properties of 5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid?
5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid has a molecular weight of 543.15 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid is sourced from PubChem (CID 57079096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).