2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone

C23H21NO2S2 — CID 154521267

IUPAC2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone
SMILESO=C(CS(=O)c1ccccc1)c1ccc(NCCC#CCc2cccs2)cc1
InChIInChI=1S/C23H21NO2S2/c25-23(18-28(26)22-10-4-1-5-11-22)19-12-14-20(15-13-19)24-16-6-2-3-8-21-9-7-17-27-21/h1,4-5,7,9-15,17,24H,6,8,16,18H2
InChIKeyADJWASZBKCOMKN-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.79
Rot. Bonds8

About 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone

2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone (PubChem CID 154521267) has the molecular formula C23H21NO2S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone
PubChem CID154521267
Molecular FormulaC23H21NO2S2
Molecular Weight407.56 g/mol
Exact Mass407.10
IUPAC Name2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone
SMILESO=C(CS(=O)c1ccccc1)c1ccc(NCCC#CCc2cccs2)cc1
InChIInChI=1S/C23H21NO2S2/c25-23(18-28(26)22-10-4-1-5-11-22)19-12-14-20(15-13-19)24-16-6-2-3-8-21-9-7-17-27-21/h1,4-5,7,9-15,17,24H,6,8,16,18H2
InChIKeyADJWASZBKCOMKN-UHFFFAOYSA-N
XLogP4.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone
CID 21318851
2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone
CID 54178690
2-(4-thiophen-2-ylbut-2-ynyl)thiophene
CID 102075129
methyl 4-thiophen-2-ylbut-2-ynoate
CID 64534779
4-(propylamino)-N-(2-thiophen-2-ylethyl)benzamide
CID 62165167
1,4-bis[4-(2-hydroxyethylamino)phenyl]butane-1,4-dione
CID 70882599
1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea
CID 95770892
4-oxo-4-(4-phenylphenyl)-N-(2-thiophen-2-ylethyl)butanamide
CID 17449159
3-anilino-1-thiophen-2-ylpropan-1-one
CID 2824394
1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one
CID 177394657
ethyl 4-(4-thiophen-2-ylbutylamino)benzoate
CID 13079679
2-(benzenesulfinyl)acetate
CID 23432658

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone?
The IUPAC name of 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone (CID 154521267) is 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone.
What is the SMILES notation for 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone?
The canonical SMILES for 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone is O=C(CS(=O)c1ccccc1)c1ccc(NCCC#CCc2cccs2)cc1.
What is the InChIKey of 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone?
The InChIKey is ADJWASZBKCOMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S2/c25-23(18-28(26)22-10-4-1-5-11-22)19-12-14-20(15-13-19)24-16-6-2-3-8-21-9-7-17-27-21/h1,4-5,7,9-15,17,24H,6,8,16,18H2.
What are the key properties of 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone?
2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone has a molecular weight of 407.56 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-1-[4-(5-thiophen-2-ylpent-3-ynylamino)phenyl]ethanone is sourced from PubChem (CID 154521267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).