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

C25H24ClNO4S — CID 19227700

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

methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19227700) has the molecular formula C25H24ClNO4S and a molecular weight of 469.99 g/mol. Its IUPAC name is methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 19227700
• Molecular Formula: C25H24ClNO4S
• Molecular Weight: 469.99 g/mol
• Exact Mass: 469.11
• IUPAC Name: methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C25H24ClNO4S/c1-15-11-19(9-10-21(15)26)31-13-22(28)27-24-23(25(29)30-2)20(14-32-24)18-8-7-16-5-3-4-6-17(16)12-18/h7-12,14H,3-6,13H2,1-2H3,(H,27,28)
• InChIKey: XUVOWKOFAUBQAQ-UHFFFAOYSA-N
• XLogP: 6.06
• 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	469.99
LogP ≤ 5	6.06
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-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19227700) is methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)COc1ccc(Cl)c(C)c1.

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

The InChIKey is XUVOWKOFAUBQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4S/c1-15-11-19(9-10-21(15)26)31-13-22(28)27-24-23(25(29)30-2)20(14-32-24)18-8-7-16-5-3-4-6-17(16)12-18/h7-12,14H,3-6,13H2,1-2H3,(H,27,28).

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

methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 469.99 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19227700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).