3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid

C26H27ClN2O3S2 — CID 46782387

About 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid

3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid (PubChem CID 46782387) has the molecular formula C26H27ClN2O3S2 and a molecular weight of 521.14 g/mol. Its IUPAC name is 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
• PubChem CID: 46782387
• Molecular Formula: C26H27ClN2O3S2
• Molecular Weight: 521.14 g/mol
• Exact Mass: 520.15
• IUPAC Name: 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
• SMILES: [2H]C([2H])([2H])N(C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C([2H])([2H])[2H]
• InChI: InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/i1D3,2D3
• InChIKey: AXUZQJFHDNNPFG-QQACPZTESA-N
• XLogP: 6.48
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.14
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?

The IUPAC name of 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid (CID 46782387) is 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid.

What is the SMILES notation for 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?

The canonical SMILES for 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid is [2H]C([2H])([2H])N(C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C([2H])([2H])[2H].

What is the InChIKey of 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?

The InChIKey is AXUZQJFHDNNPFG-QQACPZTESA-N. The full InChI is InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/i1D3,2D3.

What are the key properties of 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid?

3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid has a molecular weight of 521.14 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid is sourced from PubChem (CID 46782387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).