3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C22H18F2N2O2S — CID 76866308

IUPAC3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)N(Cc2cccs2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H18F2N2O2S/c1-15(27)25-18-8-4-16(5-9-18)6-11-22(28)26(14-19-3-2-12-29-19)21-10-7-17(23)13-20(21)24/h2-13H,14H2,1H3,(H,25,27)
InChIKeyADEOSOINAYDVGH-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.23
Rot. Bonds6

About 3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 76866308) has the molecular formula C22H18F2N2O2S and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID76866308
Molecular FormulaC22H18F2N2O2S
Molecular Weight412.46 g/mol
Exact Mass412.11
IUPAC Name3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)N(Cc2cccs2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H18F2N2O2S/c1-15(27)25-18-8-4-16(5-9-18)6-11-22(28)26(14-19-3-2-12-29-19)21-10-7-17(23)13-20(21)24/h2-13H,14H2,1H3,(H,25,27)
InChIKeyADEOSOINAYDVGH-UHFFFAOYSA-N
XLogP5.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 76866308) is 3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is CC(=O)Nc1ccc(C=CC(=O)N(Cc2cccs2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is ADEOSOINAYDVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2S/c1-15(27)25-18-8-4-16(5-9-18)6-11-22(28)26(14-19-3-2-12-29-19)21-10-7-17(23)13-20(21)24/h2-13H,14H2,1H3,(H,25,27).
What are the key properties of 3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 412.46 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)-N-(2,4-difluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 76866308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).