methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate

C18H21NO5S — CID 145425329

IUPACmethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate
SMILESCOC(=O)C(NC(=O)c1ccc(C#CCCO)cc1)C1(OC)CSC1
InChIInChI=1S/C18H21NO5S/c1-23-17(22)15(18(24-2)11-25-12-18)19-16(21)14-8-6-13(7-9-14)5-3-4-10-20/h6-9,15,20H,4,10-12H2,1-2H3,(H,19,21)
InChIKeyHSJLTWAGRAMDDP-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.82
Rot. Bonds6

About methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate

methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate (PubChem CID 145425329) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate
PubChem CID145425329
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate
SMILESCOC(=O)C(NC(=O)c1ccc(C#CCCO)cc1)C1(OC)CSC1
InChIInChI=1S/C18H21NO5S/c1-23-17(22)15(18(24-2)11-25-12-18)19-16(21)14-8-6-13(7-9-14)5-3-4-10-20/h6-9,15,20H,4,10-12H2,1-2H3,(H,19,21)
InChIKeyHSJLTWAGRAMDDP-UHFFFAOYSA-N
XLogP0.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate with MolForge

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Related Compounds

N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide
CID 145425334
CID 145425362
CID 145425362
N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene
CID 145425431
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide
CID 145425302
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
N-(1-cyclopropylbutan-2-yl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 63995979
N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)
CID 145425323
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 60816874
2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate
CID 68845782
N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815623
N-cyclobutyl-4-(4-hydroxybut-1-ynyl)benzamide
CID 62414049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate?
The IUPAC name of methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate (CID 145425329) is methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate.
What is the SMILES notation for methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate?
The canonical SMILES for methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate is COC(=O)C(NC(=O)c1ccc(C#CCCO)cc1)C1(OC)CSC1.
What is the InChIKey of methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate?
The InChIKey is HSJLTWAGRAMDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-23-17(22)15(18(24-2)11-25-12-18)19-16(21)14-8-6-13(7-9-14)5-3-4-10-20/h6-9,15,20H,4,10-12H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate?
methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate has a molecular weight of 363.44 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate is sourced from PubChem (CID 145425329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).