methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C31H37NO4S — CID 2072212

About methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 2072212) has the molecular formula C31H37NO4S and a molecular weight of 519.71 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 2072212
• Molecular Formula: C31H37NO4S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.24
• IUPAC Name: methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2scc(-c3ccc4c(c3)CCCC4)c2C(=O)OC)cc1
• InChI: InChI=1S/C31H37NO4S/c1-5-31(2,3)24-14-16-25(17-15-24)36-18-8-11-27(33)32-29-28(30(34)35-4)26(20-37-29)23-13-12-21-9-6-7-10-22(21)19-23/h12-17,19-20H,5-11,18H2,1-4H3,(H,32,33)
• InChIKey: OXGGPUPGQGIFQW-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 2072212) is methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is CCC(C)(C)c1ccc(OCCCC(=O)Nc2scc(-c3ccc4c(c3)CCCC4)c2C(=O)OC)cc1.

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

The InChIKey is OXGGPUPGQGIFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4S/c1-5-31(2,3)24-14-16-25(17-15-24)36-18-8-11-27(33)32-29-28(30(34)35-4)26(20-37-29)23-13-12-21-9-6-7-10-22(21)19-23/h12-17,19-20H,5-11,18H2,1-4H3,(H,32,33).

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

methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 519.71 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 2072212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).