3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid

C27H28ClNO3S2 — CID 134906157

IUPAC3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
SMILESCN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3c2)c1
InChIInChI=1S/C27H28ClNO3S2/c1-29(2)25(30)12-14-33-27(34-15-13-26(31)32)22-5-3-4-19(16-22)6-7-20-8-9-21-10-11-24(28)18-23(21)17-20/h3-11,16-18,27H,12-15H2,1-2H3,(H,31,32)/b7-6+/t27-/m1/s1
InChIKeyUWADGYIIBFDUON-KFFOYYGSSA-N
MW514.11 g/mol
LogP7.08
Rot. Bonds11

About 3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid

3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid (PubChem CID 134906157) has the molecular formula C27H28ClNO3S2 and a molecular weight of 514.11 g/mol. Its IUPAC name is 3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
PubChem CID134906157
Molecular FormulaC27H28ClNO3S2
Molecular Weight514.11 g/mol
Exact Mass513.12
IUPAC Name3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
SMILESCN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3c2)c1
InChIInChI=1S/C27H28ClNO3S2/c1-29(2)25(30)12-14-33-27(34-15-13-26(31)32)22-5-3-4-19(16-22)6-7-20-8-9-21-10-11-24(28)18-23(21)17-20/h3-11,16-18,27H,12-15H2,1-2H3,(H,31,32)/b7-6+/t27-/m1/s1
InChIKeyUWADGYIIBFDUON-KFFOYYGSSA-N
XLogP7.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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
methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate
CID 93477630
4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
CID 57131792
3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
CID 174808128
3-[2-carboxyethylsulfanyl-[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
CID 54344669
disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride
CID 173348331
5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid
CID 57079096
3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 11239921
3-[[3-[(E)-2-(6-bromo-1,3-benzothiazol-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
CID 15009020
CID 86748754
CID 86748754
3-[[3-[(E)-2-(7-chloro-1,3-benzothiazol-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid
CID 15009025
3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid
CID 139809557

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid (CID 134906157) is 3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid is CN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3c2)c1.
What is the InChIKey of 3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The InChIKey is UWADGYIIBFDUON-KFFOYYGSSA-N. The full InChI is InChI=1S/C27H28ClNO3S2/c1-29(2)25(30)12-14-33-27(34-15-13-26(31)32)22-5-3-4-19(16-22)6-7-20-8-9-21-10-11-24(28)18-23(21)17-20/h3-11,16-18,27H,12-15H2,1-2H3,(H,31,32)/b7-6+/t27-/m1/s1.
What are the key properties of 3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid has a molecular weight of 514.11 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[3-[(E)-2-(7-chloronaphthalen-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid is sourced from PubChem (CID 134906157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).