5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide

C21H27BrN2O6S — CID 22093930

About 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide (PubChem CID 22093930) has the molecular formula C21H27BrN2O6S and a molecular weight of 515.43 g/mol. Its IUPAC name is 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide
• PubChem CID: 22093930
• Molecular Formula: C21H27BrN2O6S
• Molecular Weight: 515.43 g/mol
• Exact Mass: 514.08
• IUPAC Name: 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide
• SMILES: CCOCOCC(CC(Cc1cccc(OC)c1)C(=O)NO)NC(=O)c1ccc(Br)s1
• InChI: InChI=1S/C21H27BrN2O6S/c1-3-29-13-30-12-16(23-21(26)18-7-8-19(22)31-18)11-15(20(25)24-27)9-14-5-4-6-17(10-14)28-2/h4-8,10,15-16,27H,3,9,11-13H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: YSFGRQWFCBFRRJ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide (CID 22093930) is 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide is CCOCOCC(CC(Cc1cccc(OC)c1)C(=O)NO)NC(=O)c1ccc(Br)s1.

What is the InChIKey of 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide?

The InChIKey is YSFGRQWFCBFRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O6S/c1-3-29-13-30-12-16(23-21(26)18-7-8-19(22)31-18)11-15(20(25)24-27)9-14-5-4-6-17(10-14)28-2/h4-8,10,15-16,27H,3,9,11-13H2,1-2H3,(H,23,26)(H,24,25).

What are the key properties of 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide?

5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide has a molecular weight of 515.43 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 22093930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).