2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C70H71ClF2N2O6S2 — CID 161277466

IUPAC2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3cc(F)c(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(F)cc3n2)c1
InChIInChI=1S/C35H35ClFNO3S.C35H36FNO3S/c1-34(2,41)28-9-4-3-7-24(28)12-15-32(42-22-35(16-17-35)21-33(39)40)26-8-5-6-23(18-26)10-13-27-14-11-25-19-30(37)29(36)20-31(25)38-27;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/h3-11,13-14,18-20,32,41H,12,15-17,21-22H2,1-2H3,(H,39,40);3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b13-10+;15-10+/t2*32-/m11/s1
InChIKeyVEQAJCMKEKRCMI-OYUJOOSKSA-N
MW1173.93 g/mol
LogP17.52
Rot. Bonds24

About 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 161277466) has the molecular formula C70H71ClF2N2O6S2 and a molecular weight of 1173.93 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID161277466
Molecular FormulaC70H71ClF2N2O6S2
Molecular Weight1173.93 g/mol
Exact Mass1172.44
IUPAC Name2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3cc(F)c(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(F)cc3n2)c1
InChIInChI=1S/C35H35ClFNO3S.C35H36FNO3S/c1-34(2,41)28-9-4-3-7-24(28)12-15-32(42-22-35(16-17-35)21-33(39)40)26-8-5-6-23(18-26)10-13-27-14-11-25-19-30(37)29(36)20-31(25)38-27;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/h3-11,13-14,18-20,32,41H,12,15-17,21-22H2,1-2H3,(H,39,40);3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b13-10+;15-10+/t2*32-/m11/s1
InChIKeyVEQAJCMKEKRCMI-OYUJOOSKSA-N
XLogP17.52
TPSA140.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.93
LogP ≤ 517.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

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Related Compounds

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
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
2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 129093839
bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid
CID 25256723
2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 67968331
sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
CID 23679303
2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid
CID 15428835
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-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol
CID 123599702
2-[(2R)-1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-2-fluorocyclopropyl]acetic acid
CID 138705449

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 161277466) is 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3cc(F)c(Cl)cc3n2)c1.CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(F)cc3n2)c1.
What is the InChIKey of 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is VEQAJCMKEKRCMI-OYUJOOSKSA-N. The full InChI is InChI=1S/C35H35ClFNO3S.C35H36FNO3S/c1-34(2,41)28-9-4-3-7-24(28)12-15-32(42-22-35(16-17-35)21-33(39)40)26-8-5-6-23(18-26)10-13-27-14-11-25-19-30(37)29(36)20-31(25)38-27;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/h3-11,13-14,18-20,32,41H,12,15-17,21-22H2,1-2H3,(H,39,40);3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b13-10+;15-10+/t2*32-/m11/s1.
What are the key properties of 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 1173.93 g/mol, XLogP of 17.52, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 161277466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).