2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide

C19H18N2O3S — CID 90580532

IUPAC2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
SMILESCSc1ccccc1C(=O)NCC#CCOc1ccccc1C(N)=O
InChIInChI=1S/C19H18N2O3S/c1-25-17-11-5-3-9-15(17)19(23)21-12-6-7-13-24-16-10-4-2-8-14(16)18(20)22/h2-5,8-11H,12-13H2,1H3,(H2,20,22)(H,21,23)
InChIKeyXZZQXDHTVJIZRW-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.32
Rot. Bonds6

About 2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide

2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide (PubChem CID 90580532) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide.

Molecular Properties

Compound Name2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
PubChem CID90580532
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
SMILESCSc1ccccc1C(=O)NCC#CCOc1ccccc1C(N)=O
InChIInChI=1S/C19H18N2O3S/c1-25-17-11-5-3-9-15(17)19(23)21-12-6-7-13-24-16-10-4-2-8-14(16)18(20)22/h2-5,8-11H,12-13H2,1H3,(H2,20,22)(H,21,23)
InChIKeyXZZQXDHTVJIZRW-UHFFFAOYSA-N
XLogP2.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
CID 90580480
2-methylsulfanyl-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90578973
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide
CID 71803293
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898
2-but-2-ynoxybenzamide
CID 177469094
2-[4-(benzylcarbamoylamino)but-2-ynoxy]benzamide
CID 71803302
2-[4-[(2-thiophen-2-ylacetyl)amino]but-2-ynoxy]benzamide
CID 71803258
2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide
CID 90580556
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide?
The IUPAC name of 2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide (CID 90580532) is 2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide.
What is the SMILES notation for 2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide?
The canonical SMILES for 2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide is CSc1ccccc1C(=O)NCC#CCOc1ccccc1C(N)=O.
What is the InChIKey of 2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide?
The InChIKey is XZZQXDHTVJIZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-25-17-11-5-3-9-15(17)19(23)21-12-6-7-13-24-16-10-4-2-8-14(16)18(20)22/h2-5,8-11H,12-13H2,1H3,(H2,20,22)(H,21,23).
What are the key properties of 2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide?
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide has a molecular weight of 354.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide is sourced from PubChem (CID 90580532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).