2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C34H32ClNO4S — CID 124665235

About 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 124665235) has the molecular formula C34H32ClNO4S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• PubChem CID: 124665235
• Molecular Formula: C34H32ClNO4S
• Molecular Weight: 586.15 g/mol
• Exact Mass: 585.17
• IUPAC Name: 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• SMILES: O=C(O)CC1(CS[C@@H](CCc2ccccc2C(=O)CO)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CC1
• InChI: InChI=1S/C34H32ClNO4S/c35-27-12-9-25-10-14-28(36-30(25)19-27)13-8-23-4-3-6-26(18-23)32(41-22-34(16-17-34)20-33(39)40)15-11-24-5-1-2-7-29(24)31(38)21-37/h1-10,12-14,18-19,32,37H,11,15-17,20-22H2,(H,39,40)/b13-8+/t32-/m0/s1
• InChIKey: FJTADYFNFCZUGM-TZBQGJFWSA-N
• XLogP: 7.90
• TPSA: 87.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.15
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 124665235) is 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CS[C@@H](CCc2ccccc2C(=O)CO)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)CC1.

What is the InChIKey of 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The InChIKey is FJTADYFNFCZUGM-TZBQGJFWSA-N. The full InChI is InChI=1S/C34H32ClNO4S/c35-27-12-9-25-10-14-28(36-30(25)19-27)13-8-23-4-3-6-26(18-23)32(41-22-34(16-17-34)20-33(39)40)15-11-24-5-1-2-7-29(24)31(38)21-37/h1-10,12-14,18-19,32,37H,11,15-17,20-22H2,(H,39,40)/b13-8+/t32-/m0/s1.

What are the key properties of 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 586.15 g/mol, XLogP of 7.90, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxyacetyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 124665235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).