methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate

C26H24ClNO4S — CID 108807128

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

methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate (PubChem CID 108807128) has the molecular formula C26H24ClNO4S and a molecular weight of 482.00 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate
• PubChem CID: 108807128
• Molecular Formula: C26H24ClNO4S
• Molecular Weight: 482.00 g/mol
• Exact Mass: 481.11
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCC(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C26H24ClNO4S/c1-32-26(31)24-21(17-8-10-20(27)11-9-17)15-33-25(24)28-23(30)13-12-22(29)19-7-6-16-4-2-3-5-18(16)14-19/h6-11,14-15H,2-5,12-13H2,1H3,(H,28,30)
• InChIKey: MZYWUIYKDANHDG-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.00
LogP ≤ 5	6.34
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 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate (CID 108807128) is methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCC(=O)c1ccc2c(c1)CCCC2.

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

The InChIKey is MZYWUIYKDANHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO4S/c1-32-26(31)24-21(17-8-10-20(27)11-9-17)15-33-25(24)28-23(30)13-12-22(29)19-7-6-16-4-2-3-5-18(16)14-19/h6-11,14-15H,2-5,12-13H2,1H3,(H,28,30).

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

methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate has a molecular weight of 482.00 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 108807128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).