sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid

C133H131Cl6N4NaO10S3 — CID 159565237

About sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid

sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 159565237) has the molecular formula C133H131Cl6N4NaO10S3 and a molecular weight of 2277.44 g/mol. Its IUPAC name is sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
• PubChem CID: 159565237
• Molecular Formula: C133H131Cl6N4NaO10S3
• Molecular Weight: 2277.44 g/mol
• Exact Mass: 2272.71
• IUPAC Name: sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
• SMILES: CC(=O)c1ccccc1CC[C@H](Cl)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@H](Cl)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.O=C(O)CC1(CS)CC1.[Na+]
• InChI: InChI=1S/2C35H36ClNO3S.C29H27Cl2NO.C28H23Cl2NO.C6H10O2S.Na/c2*1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-29(2,33)26-9-4-3-7-21(26)13-17-27(31)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-28(22)32-25;1-19(32)26-8-3-2-6-21(26)12-16-27(30)23-7-4-5-20(17-23)9-14-25-15-11-22-10-13-24(29)18-28(22)31-25;7-5(8)3-6(4-9)1-2-6;/h2*3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);3-12,14-16,18-19,27,33H,13,17H2,1-2H3;2-11,13-15,17-18,27H,12,16H2,1H3;9H,1-4H2,(H,7,8);/q;;;;;+1/p-1/b3*15-10+;14-9+;;/t2*32-;2*27-;;/m0000../s1
• InChIKey: MHCRFPKNIOHJQC-WFTAXGEGSA-M
• XLogP: 31.11
• TPSA: 244.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2277.44
LogP ≤ 5	31.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid?

The IUPAC name of sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid (CID 159565237) is sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid.

What is the SMILES notation for sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid?

The canonical SMILES for sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid is CC(=O)c1ccccc1CC[C@H](Cl)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@H](Cl)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.O=C(O)CC1(CS)CC1.[Na+].

What is the InChIKey of sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid?

The InChIKey is MHCRFPKNIOHJQC-WFTAXGEGSA-M. The full InChI is InChI=1S/2C35H36ClNO3S.C29H27Cl2NO.C28H23Cl2NO.C6H10O2S.Na/c2*1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-29(2,33)26-9-4-3-7-21(26)13-17-27(31)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-28(22)32-25;1-19(32)26-8-3-2-6-21(26)12-16-27(30)23-7-4-5-20(17-23)9-14-25-15-11-22-10-13-24(29)18-28(22)31-25;7-5(8)3-6(4-9)1-2-6;/h2*3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);3-12,14-16,18-19,27,33H,13,17H2,1-2H3;2-11,13-15,17-18,27H,12,16H2,1H3;9H,1-4H2,(H,7,8);/q;;;;;+1/p-1/b3*15-10+;14-9+;;/t2*32-;2*27-;;/m0000../s1.

What are the key properties of sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid?

sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 2277.44 g/mol, XLogP of 31.11, 41 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]ethanone;2-[2-[(3S)-3-chloro-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-(sulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 159565237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).