sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid

C70H71Cl2N2NaO6S2 — CID 161388961

IUPACsodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(S)C1(CC(=O)O)CC1.CC(C)(O)c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(S)C1(CC(=O)[O-])CC1.[Na+]
InChIInChI=1S/2C35H36ClNO3S.Na/c2*1-34(2,40)30-9-4-3-7-24(30)13-17-29(33(41)35(18-19-35)22-32(38)39)26-8-5-6-23(20-26)10-15-28-16-12-25-11-14-27(36)21-31(25)37-28;/h2*3-12,14-16,20-21,29,33,40-41H,13,17-19,22H2,1-2H3,(H,38,39);/q;;+1/p-1/b2*15-10+;/t2*29-,33?;/m11./s1
InChIKeyVSSMNQHRSLARNS-FLKKIOJQSA-M
MW1194.38 g/mol
LogP12.78
Rot. Bonds22

About sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid

sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid (PubChem CID 161388961) has the molecular formula C70H71Cl2N2NaO6S2 and a molecular weight of 1194.38 g/mol. Its IUPAC name is sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Namesodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid
PubChem CID161388961
Molecular FormulaC70H71Cl2N2NaO6S2
Molecular Weight1194.38 g/mol
Exact Mass1192.40
IUPAC Namesodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(S)C1(CC(=O)O)CC1.CC(C)(O)c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(S)C1(CC(=O)[O-])CC1.[Na+]
InChIInChI=1S/2C35H36ClNO3S.Na/c2*1-34(2,40)30-9-4-3-7-24(30)13-17-29(33(41)35(18-19-35)22-32(38)39)26-8-5-6-23(20-26)10-15-28-16-12-25-11-14-27(36)21-31(25)37-28;/h2*3-12,14-16,20-21,29,33,40-41H,13,17-19,22H2,1-2H3,(H,38,39);/q;;+1/p-1/b2*15-10+;/t2*29-,33?;/m11./s1
InChIKeyVSSMNQHRSLARNS-FLKKIOJQSA-M
XLogP12.78
TPSA143.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.38
LogP ≤ 512.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid
CID 76543430
sodium 2-[1-[[(1R)-1-[3-[(Z)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
CID 58140270
sodium;2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;hydrate
CID 67616290
2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfinylmethyl]cyclopropyl]acetic acid
CID 90868301
CID 131875440
CID 131875440
2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;hydrochloride
CID 73323210
2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol
CID 5311297
(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid
CID 67017830
2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfonylmethyl]cyclopropyl]acetic acid
CID 78069872
lithium;2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;hydride
CID 175159787
(2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid
CID 67449758
propan-2-yl 2-[1-[(2R)-1-aminosulfanyl-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]butyl]cyclopropyl]acetate
CID 173045397

Frequently Asked Questions

What is the IUPAC name of sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?
The IUPAC name of sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid (CID 161388961) is sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid.
What is the SMILES notation for sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?
The canonical SMILES for sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(S)C1(CC(=O)O)CC1.CC(C)(O)c1ccccc1CC[C@H](c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(S)C1(CC(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?
The InChIKey is VSSMNQHRSLARNS-FLKKIOJQSA-M. The full InChI is InChI=1S/2C35H36ClNO3S.Na/c2*1-34(2,40)30-9-4-3-7-24(30)13-17-29(33(41)35(18-19-35)22-32(38)39)26-8-5-6-23(20-26)10-15-28-16-12-25-11-14-27(36)21-31(25)37-28;/h2*3-12,14-16,20-21,29,33,40-41H,13,17-19,22H2,1-2H3,(H,38,39);/q;;+1/p-1/b2*15-10+;/t2*29-,33?;/m11./s1.
What are the key properties of sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?
sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid has a molecular weight of 1194.38 g/mol, XLogP of 12.78, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetate;2-[1-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid is sourced from PubChem (CID 161388961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).