sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

C34H31ClNNaO3S — CID 59227441

About sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 59227441) has the molecular formula C34H31ClNNaO3S and a molecular weight of 592.14 g/mol. Its IUPAC name is sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
• PubChem CID: 59227441
• Molecular Formula: C34H31ClNNaO3S
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.16
• IUPAC Name: sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
• SMILES: CC(=O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
• InChI: InChI=1S/C34H32ClNO3S.Na/c1-23(37)30-8-3-2-6-25(30)12-16-32(40-22-34(17-18-34)21-33(38)39)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(35)20-31(26)36-29;/h2-11,13-15,19-20,32H,12,16-18,21-22H2,1H3,(H,38,39);/q;+1/p-1/b14-9+;/t32-;/m1./s1
• InChIKey: NDAARTCYWGQEFE-PKPXZTJLSA-M
• XLogP: 4.59
• TPSA: 70.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?

The IUPAC name of sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate (CID 59227441) is sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate.

What is the SMILES notation for sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?

The canonical SMILES for sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate is CC(=O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+].

What is the InChIKey of sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?

The InChIKey is NDAARTCYWGQEFE-PKPXZTJLSA-M. The full InChI is InChI=1S/C34H32ClNO3S.Na/c1-23(37)30-8-3-2-6-25(30)12-16-32(40-22-34(17-18-34)21-33(38)39)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(35)20-31(26)36-29;/h2-11,13-15,19-20,32H,12,16-18,21-22H2,1H3,(H,38,39);/q;+1/p-1/b14-9+;/t32-;/m1./s1.

What are the key properties of sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?

sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 592.14 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 59227441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).