(2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate

C32H33ClNO4S- — CID 91934678

About (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate

(2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate (PubChem CID 91934678) has the molecular formula C32H33ClNO4S- and a molecular weight of 563.14 g/mol. Its IUPAC name is (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate
• PubChem CID: 91934678
• Molecular Formula: C32H33ClNO4S-
• Molecular Weight: 563.14 g/mol
• Exact Mass: 562.18
• IUPAC Name: (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate
• SMILES: CC(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-]
• InChI: InChI=1S/C32H34ClNO4S/c1-21(31(35)36)20-39-30(16-13-22-7-4-5-10-28(22)32(2,3)37)24-8-6-9-27(17-24)38-19-26-15-12-23-11-14-25(33)18-29(23)34-26/h4-12,14-15,17-18,21,30,37H,13,16,19-20H2,1-3H3,(H,35,36)/p-1/t21?,30-/m1/s1
• InChIKey: DHBXJMYACXFGDK-OOWVFKJZSA-M
• XLogP: 6.49
• TPSA: 82.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.14
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate?

The IUPAC name of (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate (CID 91934678) is (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate.

What is the SMILES notation for (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate?

The canonical SMILES for (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate is CC(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].

What is the InChIKey of (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate?

The InChIKey is DHBXJMYACXFGDK-OOWVFKJZSA-M. The full InChI is InChI=1S/C32H34ClNO4S/c1-21(31(35)36)20-39-30(16-13-22-7-4-5-10-28(22)32(2,3)37)24-8-6-9-27(17-24)38-19-26-15-12-23-11-14-25(33)18-29(23)34-26/h4-12,14-15,17-18,21,30,37H,13,16,19-20H2,1-3H3,(H,35,36)/p-1/t21?,30-/m1/s1.

What are the key properties of (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate?

(2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate has a molecular weight of 563.14 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 91934678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).