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

C35H35ClFNO3S — CID 138705449

IUPAC2-[(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
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)C[C@H]1F)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C35H35ClFNO3S/c1-34(2,41)29-9-4-3-7-24(29)13-17-31(42-22-35(20-32(35)37)21-33(39)40)26-8-5-6-23(18-26)10-15-28-16-12-25-11-14-27(36)19-30(25)38-28/h3-12,14-16,18-19,31-32,41H,13,17,20-22H2,1-2H3,(H,39,40)/b15-10+/t31-,32-,35?/m1/s1
InChIKeyFXBYUOWABBOUGZ-FYMPVAGVSA-N
MW604.19 g/mol
LogP8.90
Rot. Bonds12

About 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

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 (PubChem CID 138705449) has the molecular formula C35H35ClFNO3S and a molecular weight of 604.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID138705449
Molecular FormulaC35H35ClFNO3S
Molecular Weight604.19 g/mol
Exact Mass603.20
IUPAC Name2-[(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
SMILESCC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)C[C@H]1F)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C35H35ClFNO3S/c1-34(2,41)29-9-4-3-7-24(29)13-17-31(42-22-35(20-32(35)37)21-33(39)40)26-8-5-6-23(18-26)10-15-28-16-12-25-11-14-27(36)19-30(25)38-28/h3-12,14-16,18-19,31-32,41H,13,17,20-22H2,1-2H3,(H,39,40)/b15-10+/t31-,32-,35?/m1/s1
InChIKeyFXBYUOWABBOUGZ-FYMPVAGVSA-N
XLogP8.90
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.19
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)C[C@H]1F)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 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?
The InChIKey is FXBYUOWABBOUGZ-FYMPVAGVSA-N. The full InChI is InChI=1S/C35H35ClFNO3S/c1-34(2,41)29-9-4-3-7-24(29)13-17-31(42-22-35(20-32(35)37)21-33(39)40)26-8-5-6-23(18-26)10-15-28-16-12-25-11-14-27(36)19-30(25)38-28/h3-12,14-16,18-19,31-32,41H,13,17,20-22H2,1-2H3,(H,39,40)/b15-10+/t31-,32-,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 604.19 g/mol, XLogP of 8.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138705449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).