2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid

C34H32ClNO4S — CID 67019118

IUPAC2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid
SMILESCCCSC(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)(c1ccccc1C(=O)OC)C1(CC(=O)O)CC1
InChIInChI=1S/C34H32ClNO4S/c1-3-19-41-34(33(17-18-33)22-31(37)38,29-10-5-4-9-28(29)32(39)40-2)25-8-6-7-23(20-25)11-15-27-16-13-24-12-14-26(35)21-30(24)36-27/h4-16,20-21H,3,17-19,22H2,1-2H3,(H,37,38)
InChIKeyOWKHBMOFLUSVGA-UHFFFAOYSA-N
MW586.15 g/mol
LogP8.49
Rot. Bonds11

About 2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 67019118) has the molecular formula C34H32ClNO4S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID67019118
Molecular FormulaC34H32ClNO4S
Molecular Weight586.15 g/mol
Exact Mass585.17
IUPAC Name2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid
SMILESCCCSC(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)(c1ccccc1C(=O)OC)C1(CC(=O)O)CC1
InChIInChI=1S/C34H32ClNO4S/c1-3-19-41-34(33(17-18-33)22-31(37)38,29-10-5-4-9-28(29)32(39)40-2)25-8-6-7-23(20-25)11-15-27-16-13-24-12-14-26(35)21-30(24)36-27/h4-16,20-21H,3,17-19,22H2,1-2H3,(H,37,38)
InChIKeyOWKHBMOFLUSVGA-UHFFFAOYSA-N
XLogP8.49
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid (CID 67019118) is 2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid is CCCSC(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)(c1ccccc1C(=O)OC)C1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is OWKHBMOFLUSVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClNO4S/c1-3-19-41-34(33(17-18-33)22-31(37)38,29-10-5-4-9-28(29)32(39)40-2)25-8-6-7-23(20-25)11-15-27-16-13-24-12-14-26(35)21-30(24)36-27/h4-16,20-21H,3,17-19,22H2,1-2H3,(H,37,38).
What are the key properties of 2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 586.15 g/mol, XLogP of 8.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(2-methoxycarbonylphenyl)-propylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 67019118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).