2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide

C23H23ClN2O3S — CID 3689416

IUPAC2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-29-19-11-9-18(10-12-19)26(21(27)16-24)22(20-8-5-15-30-20)23(28)25-14-13-17-6-3-2-4-7-17/h2-12,15,22H,13-14,16H2,1H3,(H,25,28)
InChIKeySTXBWZSVEOQYLQ-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.43
Rot. Bonds9

About 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide

2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide (PubChem CID 3689416) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
PubChem CID3689416
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-29-19-11-9-18(10-12-19)26(21(27)16-24)22(20-8-5-15-30-20)23(28)25-14-13-17-6-3-2-4-7-17/h2-12,15,22H,13-14,16H2,1H3,(H,25,28)
InChIKeySTXBWZSVEOQYLQ-UHFFFAOYSA-N
XLogP4.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide?
The IUPAC name of 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide (CID 3689416) is 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide is COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1.
What is the InChIKey of 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide?
The InChIKey is STXBWZSVEOQYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-29-19-11-9-18(10-12-19)26(21(27)16-24)22(20-8-5-15-30-20)23(28)25-14-13-17-6-3-2-4-7-17/h2-12,15,22H,13-14,16H2,1H3,(H,25,28).
What are the key properties of 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide?
2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide has a molecular weight of 442.97 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3689416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).