(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one

C26H23NO3S — CID 19556839

About (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one

(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one (PubChem CID 19556839) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one
• PubChem CID: 19556839
• Molecular Formula: C26H23NO3S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.14
• IUPAC Name: (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1COc1cccc2cccnc12
• InChI: InChI=1S/C26H23NO3S/c1-17-14-22(18(2)31-17)23(28)11-9-19-10-12-24(29-3)21(15-19)16-30-25-8-4-6-20-7-5-13-27-26(20)25/h4-15H,16H2,1-3H3/b11-9+
• InChIKey: BYJCBJAYPYYBET-PKNBQFBNSA-N
• XLogP: 6.40
• TPSA: 48.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
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 (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one (CID 19556839) is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(C)sc2C)cc1COc1cccc2cccnc12.

What is the InChIKey of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one?

The InChIKey is BYJCBJAYPYYBET-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-17-14-22(18(2)31-17)23(28)11-9-19-10-12-24(29-3)21(15-19)16-30-25-8-4-6-20-7-5-13-27-26(20)25/h4-15H,16H2,1-3H3/b11-9+.

What are the key properties of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one?

(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 429.54 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19556839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).