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

C26H27NO4S — CID 19227730

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

methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19227730) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 19227730
• Molecular Formula: C26H27NO4S
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.17
• IUPAC Name: methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1cc(C)cc(C)c1
• InChI: InChI=1S/C26H27NO4S/c1-16-10-17(2)12-21(11-16)31-14-23(28)27-25-24(26(29)30-3)22(15-32-25)20-9-8-18-6-4-5-7-19(18)13-20/h8-13,15H,4-7,14H2,1-3H3,(H,27,28)
• InChIKey: QXANFIFFOKCWHG-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	5.71
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-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19227730) is methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1cc(C)cc(C)c1.

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

The InChIKey is QXANFIFFOKCWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-16-10-17(2)12-21(11-16)31-14-23(28)27-25-24(26(29)30-3)22(15-32-25)20-9-8-18-6-4-5-7-19(18)13-20/h8-13,15H,4-7,14H2,1-3H3,(H,27,28).

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

methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19227730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).