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

C35H36ClNO3S — CID 173162209

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

2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid (PubChem CID 173162209) has the molecular formula C35H36ClNO3S and a molecular weight of 586.20 g/mol. Its IUPAC name is 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid
• PubChem CID: 173162209
• Molecular Formula: C35H36ClNO3S
• Molecular Weight: 586.20 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid
• SMILES: CC(C)(O)c1ccccc1CCC[C@](S)(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C1(CC(=O)O)CC1
• InChI: InChI=1S/C35H36ClNO3S/c1-33(2,40)30-11-4-3-8-25(30)9-6-18-35(41,34(19-20-34)23-32(38)39)27-10-5-7-24(21-27)12-16-29-17-14-26-13-15-28(36)22-31(26)37-29/h3-5,7-8,10-17,21-22,40-41H,6,9,18-20,23H2,1-2H3,(H,38,39)/t35-/m0/s1
• InChIKey: ZGLGQNOUHQSCQP-DHUJRADRSA-N
• XLogP: 8.69
• TPSA: 70.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.20
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid (CID 173162209) is 2-[1-[(1R)-1-[3-[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 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1CCC[C@](S)(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C1(CC(=O)O)CC1.

What is the InChIKey of 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?

The InChIKey is ZGLGQNOUHQSCQP-DHUJRADRSA-N. The full InChI is InChI=1S/C35H36ClNO3S/c1-33(2,40)30-11-4-3-8-25(30)9-6-18-35(41,34(19-20-34)23-32(38)39)27-10-5-7-24(21-27)12-16-29-17-14-26-13-15-28(36)22-31(26)37-29/h3-5,7-8,10-17,21-22,40-41H,6,9,18-20,23H2,1-2H3,(H,38,39)/t35-/m0/s1.

What are the key properties of 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?

2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid has a molecular weight of 586.20 g/mol, XLogP of 8.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-[2-(2-hydroxypropan-2-yl)phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid is sourced from PubChem (CID 173162209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).