methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C28H31NO4S — CID 19227803

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

methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19227803) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 19227803
• Molecular Formula: C28H31NO4S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.20
• IUPAC Name: methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1ccccc1C(C)(C)C
• InChI: InChI=1S/C28H31NO4S/c1-28(2,3)22-11-7-8-12-23(22)33-16-24(30)29-26-25(27(31)32-4)21(17-34-26)20-14-13-18-9-5-6-10-19(18)15-20/h7-8,11-15,17H,5-6,9-10,16H2,1-4H3,(H,29,30)
• InChIKey: VMCXRYSTEIQURU-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	6.40
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 methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19227803) is methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1ccccc1C(C)(C)C.

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

The InChIKey is VMCXRYSTEIQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-28(2,3)22-11-7-8-12-23(22)33-16-24(30)29-26-25(27(31)32-4)21(17-34-26)20-14-13-18-9-5-6-10-19(18)15-20/h7-8,11-15,17H,5-6,9-10,16H2,1-4H3,(H,29,30).

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

methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 477.63 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19227803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).