2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H30FN3O4S — CID 3622324

About 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3622324) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3622324
• Molecular Formula: C27H30FN3O4S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.19
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1ccc(OC)cc1OC
• InChI: InChI=1S/C27H30FN3O4S/c1-5-13-30(27(33)29-23-11-10-22(34-3)15-24(23)35-4)18-26(32)31(17-25-19(2)12-14-36-25)16-20-6-8-21(28)9-7-20/h5-12,14-15H,1,13,16-18H2,2-4H3,(H,29,33)
• InChIKey: GSJILVJPHINPFA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3622324) is 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1ccc(OC)cc1OC.

What is the InChIKey of 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is GSJILVJPHINPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-5-13-30(27(33)29-23-11-10-22(34-3)15-24(23)35-4)18-26(32)31(17-25-19(2)12-14-36-25)16-20-6-8-21(28)9-7-20/h5-12,14-15H,1,13,16-18H2,2-4H3,(H,29,33).

What are the key properties of 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 511.62 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3622324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).