N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide

C23H30N2O2S — CID 100547536

About N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide

N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide (PubChem CID 100547536) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
• PubChem CID: 100547536
• Molecular Formula: C23H30N2O2S
• Molecular Weight: 398.57 g/mol
• Exact Mass: 398.20
• IUPAC Name: N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
• SMILES: CCCC[C@H](CC)CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H30N2O2S/c1-4-6-11-18(5-2)16-24-23(27)21(15-19-12-9-14-28-19)25-22(26)20-13-8-7-10-17(20)3/h7-10,12-15,18H,4-6,11,16H2,1-3H3,(H,24,27)(H,25,26)/b21-15-/t18-/m0/s1
• InChIKey: USMUIVKPLJGZEP-IGCAKMCNSA-N
• XLogP: 5.16
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide?

The IUPAC name of N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide (CID 100547536) is N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide is CCCC[C@H](CC)CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C.

What is the InChIKey of N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide?

The InChIKey is USMUIVKPLJGZEP-IGCAKMCNSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-4-6-11-18(5-2)16-24-23(27)21(15-19-12-9-14-28-19)25-22(26)20-13-8-7-10-17(20)3/h7-10,12-15,18H,4-6,11,16H2,1-3H3,(H,24,27)(H,25,26)/b21-15-/t18-/m0/s1.

What are the key properties of N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide?

N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide has a molecular weight of 398.57 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide is sourced from PubChem (CID 100547536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).