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

C34H32ClNO4S — CID 91003715

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

2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-(2-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid (PubChem CID 91003715) has the molecular formula C34H32ClNO4S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-(2-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-(2-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid
• PubChem CID: 91003715
• Molecular Formula: C34H32ClNO4S
• Molecular Weight: 586.15 g/mol
• Exact Mass: 585.17
• IUPAC Name: 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-(2-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid
• SMILES: COC(=O)c1ccccc1CCC[C@](S)(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C1(CC(=O)O)CC1
• InChI: InChI=1S/C34H32ClNO4S/c1-40-32(39)29-10-3-2-7-24(29)8-5-17-34(41,33(18-19-33)22-31(37)38)26-9-4-6-23(20-26)11-15-28-16-13-25-12-14-27(35)21-30(25)36-28/h2-4,6-7,9-16,20-21,41H,5,8,17-19,22H2,1H3,(H,37,38)/t34-/m0/s1
• InChIKey: WXYOTYZODIQYKO-UMSFTDKQSA-N
• XLogP: 8.25
• TPSA: 76.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.15
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-(2-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid (CID 91003715) is 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-(2-methoxycarbonylphenyl)-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-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-(2-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid is COC(=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-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid?

The InChIKey is WXYOTYZODIQYKO-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H32ClNO4S/c1-40-32(39)29-10-3-2-7-24(29)8-5-17-34(41,33(18-19-33)22-31(37)38)26-9-4-6-23(20-26)11-15-28-16-13-25-12-14-27(35)21-30(25)36-28/h2-4,6-7,9-16,20-21,41H,5,8,17-19,22H2,1H3,(H,37,38)/t34-/m0/s1.

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

2-[1-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-4-(2-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid has a molecular weight of 586.15 g/mol, XLogP of 8.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxycarbonylphenyl)-1-sulfanylbutyl]cyclopropyl]acetic acid is sourced from PubChem (CID 91003715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).