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

C25H24Cl2FN3O2S — CID 3622321

IUPAC2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H24Cl2FN3O2S/c1-3-11-30(25(33)29-22-9-6-19(26)13-21(22)27)16-24(32)31(15-23-17(2)10-12-34-23)14-18-4-7-20(28)8-5-18/h3-10,12-13H,1,11,14-16H2,2H3,(H,29,33)
InChIKeyMRUQMVHDJAHLDK-UHFFFAOYSA-N
MW520.46 g/mol
LogP6.75
Rot. Bonds9

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

2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3622321) has the molecular formula C25H24Cl2FN3O2S and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID3622321
Molecular FormulaC25H24Cl2FN3O2S
Molecular Weight520.46 g/mol
Exact Mass519.10
IUPAC Name2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H24Cl2FN3O2S/c1-3-11-30(25(33)29-22-9-6-19(26)13-21(22)27)16-24(32)31(15-23-17(2)10-12-34-23)14-18-4-7-20(28)8-5-18/h3-10,12-13H,1,11,14-16H2,2H3,(H,29,33)
InChIKeyMRUQMVHDJAHLDK-UHFFFAOYSA-N
XLogP6.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3622321) is 2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)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(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is MRUQMVHDJAHLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O2S/c1-3-11-30(25(33)29-22-9-6-19(26)13-21(22)27)16-24(32)31(15-23-17(2)10-12-34-23)14-18-4-7-20(28)8-5-18/h3-10,12-13H,1,11,14-16H2,2H3,(H,29,33).
What are the key properties of 2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 520.46 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3622321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).