4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid

C26H26ClNO4S2 — CID 57131792

IUPAC4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
SMILESO=C(O)CCCSC(SCCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C26H26ClNO4S2/c27-21-11-9-19-10-13-22(28-23(19)17-21)12-8-18-4-1-5-20(16-18)26(33-14-2-6-24(29)30)34-15-3-7-25(31)32/h1,4-5,8-13,16-17,26H,2-3,6-7,14-15H2,(H,29,30)(H,31,32)
InChIKeyKOVZSJKAYUTPHH-UHFFFAOYSA-N
MW516.08 g/mol
LogP7.25
Rot. Bonds13

About 4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid

4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid (PubChem CID 57131792) has the molecular formula C26H26ClNO4S2 and a molecular weight of 516.08 g/mol. Its IUPAC name is 4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
PubChem CID57131792
Molecular FormulaC26H26ClNO4S2
Molecular Weight516.08 g/mol
Exact Mass515.10
IUPAC Name4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
SMILESO=C(O)CCCSC(SCCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C26H26ClNO4S2/c27-21-11-9-19-10-13-22(28-23(19)17-21)12-8-18-4-1-5-20(16-18)26(33-14-2-6-24(29)30)34-15-3-7-25(31)32/h1,4-5,8-13,16-17,26H,2-3,6-7,14-15H2,(H,29,30)(H,31,32)
InChIKeyKOVZSJKAYUTPHH-UHFFFAOYSA-N
XLogP7.25
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.08
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
CID 46782387
4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid
CID 11685901
3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
CID 174808128
disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride
CID 173348331
methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate
CID 93477630
3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid
CID 139809557
5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid
CID 57079096
CID 86748754
CID 86748754
4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid
CID 74086910
2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid
CID 142768452
(2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid
CID 173322629
3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
CID 134906157

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid?
The IUPAC name of 4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid (CID 57131792) is 4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid is O=C(O)CCCSC(SCCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid?
The InChIKey is KOVZSJKAYUTPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4S2/c27-21-11-9-19-10-13-22(28-23(19)17-21)12-8-18-4-1-5-20(16-18)26(33-14-2-6-24(29)30)34-15-3-7-25(31)32/h1,4-5,8-13,16-17,26H,2-3,6-7,14-15H2,(H,29,30)(H,31,32).
What are the key properties of 4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid?
4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid has a molecular weight of 516.08 g/mol, XLogP of 7.25, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid is sourced from PubChem (CID 57131792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).