ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide

C33H30N2O3S2 — CID 142092812

About ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide

ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 142092812) has the molecular formula C33H30N2O3S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide.

Molecular Properties

• Compound Name: ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide
• PubChem CID: 142092812
• Molecular Formula: C33H30N2O3S2
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.17
• IUPAC Name: ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide
• SMILES: CC.Cc1ccc2ccc(/C=C/c3cccc(-c4ccccc4/C=C/C(=O)NS(=O)(=O)c4cccs4)c3)nc2c1
• InChI: InChI=1S/C31H24N2O3S2.C2H6/c1-22-11-13-25-14-17-27(32-29(25)20-22)16-12-23-6-4-8-26(21-23)28-9-3-2-7-24(28)15-18-30(34)33-38(35,36)31-10-5-19-37-31;1-2/h2-21H,1H3,(H,33,34);1-2H3/b16-12+,18-15+
• InChIKey: VQOPZVJHPJPGPC-INZRPNHBSA-N
• XLogP: 7.99
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide?

The IUPAC name of ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide (CID 142092812) is ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide.

What is the SMILES notation for ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide?

The canonical SMILES for ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide is CC.Cc1ccc2ccc(/C=C/c3cccc(-c4ccccc4/C=C/C(=O)NS(=O)(=O)c4cccs4)c3)nc2c1.

What is the InChIKey of ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide?

The InChIKey is VQOPZVJHPJPGPC-INZRPNHBSA-N. The full InChI is InChI=1S/C31H24N2O3S2.C2H6/c1-22-11-13-25-14-17-27(32-29(25)20-22)16-12-23-6-4-8-26(21-23)28-9-3-2-7-24(28)15-18-30(34)33-38(35,36)31-10-5-19-37-31;1-2/h2-21H,1H3,(H,33,34);1-2H3/b16-12+,18-15+;.

What are the key properties of ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide?

ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 566.75 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(E)-3-[2-[3-[(E)-2-(7-methylquinolin-2-yl)ethenyl]phenyl]phenyl]-N-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 142092812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).