2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

C37H43NO3S — CID 143388517

About 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate (PubChem CID 143388517) has the molecular formula C37H43NO3S and a molecular weight of 581.82 g/mol. Its IUPAC name is 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
• PubChem CID: 143388517
• Molecular Formula: C37H43NO3S
• Molecular Weight: 581.82 g/mol
• Exact Mass: 581.30
• IUPAC Name: 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
• SMILES: COC(=O)CC1(CS)CC1.Cc1ccc2ccc(/C=C/c3cccc(CCCc4ccccc4C(C)(C)O)c3)nc2c1
• InChI: InChI=1S/C30H31NO.C7H12O2S/c1-22-14-16-26-17-19-27(31-29(26)20-22)18-15-24-9-6-8-23(21-24)10-7-12-25-11-4-5-13-28(25)30(2,3)32;1-9-6(8)4-7(5-10)2-3-7/h4-6,8-9,11,13-21,32H,7,10,12H2,1-3H3;10H,2-5H2,1H3/b18-15+
• InChIKey: ATYVYUDIOOCFKI-FLNCGGNMSA-N
• XLogP: 8.38
• TPSA: 59.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.82
LogP ≤ 5	8.38
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-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

The IUPAC name of 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate (CID 143388517) is 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate.

What is the SMILES notation for 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

The canonical SMILES for 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CS)CC1.Cc1ccc2ccc(/C=C/c3cccc(CCCc4ccccc4C(C)(C)O)c3)nc2c1.

What is the InChIKey of 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

The InChIKey is ATYVYUDIOOCFKI-FLNCGGNMSA-N. The full InChI is InChI=1S/C30H31NO.C7H12O2S/c1-22-14-16-26-17-19-27(31-29(26)20-22)18-15-24-9-6-8-23(21-24)10-7-12-25-11-4-5-13-28(25)30(2,3)32;1-9-6(8)4-7(5-10)2-3-7/h4-6,8-9,11,13-21,32H,7,10,12H2,1-3H3;10H,2-5H2,1H3/b18-15+;.

What are the key properties of 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?

2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate has a molecular weight of 581.82 g/mol, XLogP of 8.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 143388517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).