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

C27H28ClNO4S — CID 19228936

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

methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19228936) has the molecular formula C27H28ClNO4S and a molecular weight of 498.04 g/mol. Its IUPAC name is methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 19228936
• Molecular Formula: C27H28ClNO4S
• Molecular Weight: 498.04 g/mol
• Exact Mass: 497.14
• IUPAC Name: methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C27H28ClNO4S/c1-15-11-21(12-16(2)24(15)28)33-17(3)25(30)29-26-23(27(31)32-4)22(14-34-26)20-10-9-18-7-5-6-8-19(18)13-20/h9-14,17H,5-8H2,1-4H3,(H,29,30)
• InChIKey: ICDLQTNSKGMNGK-UHFFFAOYSA-N
• XLogP: 6.76
• 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	498.04
LogP ≤ 5	6.76
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-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19228936) is methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1.

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

The InChIKey is ICDLQTNSKGMNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO4S/c1-15-11-21(12-16(2)24(15)28)33-17(3)25(30)29-26-23(27(31)32-4)22(14-34-26)20-10-9-18-7-5-6-8-19(18)13-20/h9-14,17H,5-8H2,1-4H3,(H,29,30).

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

methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 498.04 g/mol, XLogP of 6.76, 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-3,5-dimethylphenoxy)propanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19228936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).