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

C27H28BrNO4S — CID 19228757

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

methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19228757) has the molecular formula C27H28BrNO4S and a molecular weight of 542.50 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 19228757
• Molecular Formula: C27H28BrNO4S
• Molecular Weight: 542.50 g/mol
• Exact Mass: 541.09
• IUPAC Name: methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1ccc(Br)cc1C(C)C
• InChI: InChI=1S/C27H28BrNO4S/c1-16(2)21-13-20(28)10-11-23(21)33-14-24(30)29-26-25(27(31)32-3)22(15-34-26)19-9-8-17-6-4-5-7-18(17)12-19/h8-13,15-16H,4-7,14H2,1-3H3,(H,29,30)
• InChIKey: IYOLHQDYZZMVOF-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	6.98
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-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19228757) is methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1ccc(Br)cc1C(C)C.

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

The InChIKey is IYOLHQDYZZMVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrNO4S/c1-16(2)21-13-20(28)10-11-23(21)33-14-24(30)29-26-25(27(31)32-3)22(15-34-26)19-9-8-17-6-4-5-7-18(17)12-19/h8-13,15-16H,4-7,14H2,1-3H3,(H,29,30).

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

methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 542.50 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19228757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).