4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C27H30N2O3S — CID 100761221

About 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100761221) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 100761221
• Molecular Formula: C27H30N2O3S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.20
• IUPAC Name: 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2cccc(OC(C)C)c2)cc1
• InChI: InChI=1S/C27H30N2O3S/c1-19(2)32-23-9-4-7-21(17-23)8-5-15-28-27(31)25(18-24-10-6-16-33-24)29-26(30)22-13-11-20(3)12-14-22/h4,6-7,9-14,16-19H,5,8,15H2,1-3H3,(H,28,31)(H,29,30)/b25-18-
• InChIKey: KINQPWCXHONWKL-BWAHOGKJSA-N
• XLogP: 5.36
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100761221) is 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2cccc(OC(C)C)c2)cc1.

What is the InChIKey of 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is KINQPWCXHONWKL-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-19(2)32-23-9-4-7-21(17-23)8-5-15-28-27(31)25(18-24-10-6-16-33-24)29-26(30)22-13-11-20(3)12-14-22/h4,6-7,9-14,16-19H,5,8,15H2,1-3H3,(H,28,31)(H,29,30)/b25-18-.

What are the key properties of 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 462.62 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(Z)-3-oxo-3-[3-(3-propan-2-yloxyphenyl)propylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100761221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).