ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C27H29NO4S — CID 28693540

About ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 28693540) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 28693540
• Molecular Formula: C27H29NO4S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.18
• IUPAC Name: ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1ccc(CC)cc1
• InChI: InChI=1S/C27H29NO4S/c1-3-18-9-13-22(14-10-18)32-16-24(29)28-26-25(27(30)31-4-2)23(17-33-26)21-12-11-19-7-5-6-8-20(19)15-21/h9-15,17H,3-8,16H2,1-2H3,(H,28,29)
• InChIKey: VMECLHRVVZTPDY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 28693540) is ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1ccc(CC)cc1.

What is the InChIKey of ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The InChIKey is VMECLHRVVZTPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-3-18-9-13-22(14-10-18)32-16-24(29)28-26-25(27(30)31-4-2)23(17-33-26)21-12-11-19-7-5-6-8-20(19)15-21/h9-15,17H,3-8,16H2,1-2H3,(H,28,29).

What are the key properties of ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 28693540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).