[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

C₂₅H₃₃N₃O₅S — CID 26171042

About [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 26171042) has the molecular formula C₂₅H₃₃N₃O₅S and a molecular weight of 487.62 g/mol. Its IUPAC name is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 26171042
• Molecular Formula: C₂₅H₃₃N₃O₅S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.21
• IUPAC Name: [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
• SMILES: Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1C
• InChI: InChI=1S/C25H33N3O5S/c1-16-17(2)34-22(27-24(31)25(3,4)5)21(16)23(30)33-15-20(29)26-19-8-6-18(7-9-19)14-28-10-12-32-13-11-28/h6-9H,10-15H2,1-5H3,(H,26,29)(H,27,31)
• InChIKey: KCAZPKMMLUPSGR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 26171042) is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1C.

What is the InChIKey of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is KCAZPKMMLUPSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-16-17(2)34-22(27-24(31)25(3,4)5)21(16)23(30)33-15-20(29)26-19-8-6-18(7-9-19)14-28-10-12-32-13-11-28/h6-9H,10-15H2,1-5H3,(H,26,29)(H,27,31).

What are the key properties of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?

[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 26171042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 26171042 — identifiers, structure, computed properties (public domain)

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