sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride

C35H39ClNNaO3S — CID 173045393

IUPACsodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride
SMILESCC(=O)O.CC(C)(O)c1ccccc1CC[C@@H](SCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[H-].[Na+]
InChIInChI=1S/C33H34ClNOS.C2H4O2.Na.H/c1-33(2,36)30-9-4-3-7-25(30)15-19-32(37-22-24-10-11-24)27-8-5-6-23(20-27)12-17-29-18-14-26-13-16-28(34)21-31(26)35-29;1-2(3)4;;/h3-9,12-14,16-18,20-21,24,32,36H,10-11,15,19,22H2,1-2H3;1H3,(H,3,4);;/q;;+1;-1/b17-12+;;;/t32-;;;/m1.../s1
InChIKeyZWIGWGJEPBWCBU-ULNLPXIMSA-N
MW612.21 g/mol
LogP6.31
Rot. Bonds10

About sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride

sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride (PubChem CID 173045393) has the molecular formula C35H39ClNNaO3S and a molecular weight of 612.21 g/mol. Its IUPAC name is sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride.

Molecular Properties

Compound Namesodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride
PubChem CID173045393
Molecular FormulaC35H39ClNNaO3S
Molecular Weight612.21 g/mol
Exact Mass611.22
IUPAC Namesodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride
SMILESCC(=O)O.CC(C)(O)c1ccccc1CC[C@@H](SCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[H-].[Na+]
InChIInChI=1S/C33H34ClNOS.C2H4O2.Na.H/c1-33(2,36)30-9-4-3-7-25(30)15-19-32(37-22-24-10-11-24)27-8-5-6-23(20-27)12-17-29-18-14-26-13-16-28(34)21-31(26)35-29;1-2(3)4;;/h3-9,12-14,16-18,20-21,24,32,36H,10-11,15,19,22H2,1-2H3;1H3,(H,3,4);;/q;;+1;-1/b17-12+;;;/t32-;;;/m1.../s1
InChIKeyZWIGWGJEPBWCBU-ULNLPXIMSA-N
XLogP6.31
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.21
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride with MolForge

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Launch Full Analysis

Related Compounds

sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride
CID 173169745
1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone
CID 67149590
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
[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl cyclopropanecarboxylate;hydrochloride
CID 175919853
sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride
CID 173145248
4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid
CID 54058708
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
CID 131875440
CID 131875440
3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid
CID 89358282
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
(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
2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol
CID 123599702

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride?
The IUPAC name of sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride (CID 173045393) is sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride.
What is the SMILES notation for sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride?
The canonical SMILES for sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride is CC(=O)O.CC(C)(O)c1ccccc1CC[C@@H](SCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[H-].[Na+].
What is the InChIKey of sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride?
The InChIKey is ZWIGWGJEPBWCBU-ULNLPXIMSA-N. The full InChI is InChI=1S/C33H34ClNOS.C2H4O2.Na.H/c1-33(2,36)30-9-4-3-7-25(30)15-19-32(37-22-24-10-11-24)27-8-5-6-23(20-27)12-17-29-18-14-26-13-16-28(34)21-31(26)35-29;1-2(3)4;;/h3-9,12-14,16-18,20-21,24,32,36H,10-11,15,19,22H2,1-2H3;1H3,(H,3,4);;/q;;+1;-1/b17-12+;;;/t32-;;;/m1.../s1.
What are the key properties of sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride?
sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride has a molecular weight of 612.21 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride is sourced from PubChem (CID 173045393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).