2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide

C25H25BrN2O4S — CID 998768

About 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide

2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 998768) has the molecular formula C25H25BrN2O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide
• PubChem CID: 998768
• Molecular Formula: C25H25BrN2O4S
• Molecular Weight: 529.46 g/mol
• Exact Mass: 528.07
• IUPAC Name: 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide
• SMILES: COc1ccc(C=CC(=O)Nc2sc(C(C)C)cc2C(N)=O)cc1COc1ccc(Br)cc1
• InChI: InChI=1S/C25H25BrN2O4S/c1-15(2)22-13-20(24(27)30)25(33-22)28-23(29)11-5-16-4-10-21(31-3)17(12-16)14-32-19-8-6-18(26)7-9-19/h4-13,15H,14H2,1-3H3,(H2,27,30)(H,28,29)
• InChIKey: OIRAVYUNRXWWKM-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide?

The IUPAC name of 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide (CID 998768) is 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide.

What is the SMILES notation for 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide?

The canonical SMILES for 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide is COc1ccc(C=CC(=O)Nc2sc(C(C)C)cc2C(N)=O)cc1COc1ccc(Br)cc1.

What is the InChIKey of 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide?

The InChIKey is OIRAVYUNRXWWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O4S/c1-15(2)22-13-20(24(27)30)25(33-22)28-23(29)11-5-16-4-10-21(31-3)17(12-16)14-32-19-8-6-18(26)7-9-19/h4-13,15H,14H2,1-3H3,(H2,27,30)(H,28,29).

What are the key properties of 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide?

2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 529.46 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoylamino]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 998768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).