methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate

C21H19NO5S — CID 42941740

IUPACmethyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CCS(=O)(=O)C3)c2)c1
InChIInChI=1S/C21H19NO5S/c1-27-21(24)17-6-2-4-15(12-17)8-9-16-5-3-7-19(13-16)22-20(23)18-10-11-28(25,26)14-18/h2-7,12-13,18H,10-11,14H2,1H3,(H,22,23)
InChIKeyUSTVQJRQQBCOKS-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.25
Rot. Bonds3

About methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate (PubChem CID 42941740) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
PubChem CID42941740
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Namemethyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CCS(=O)(=O)C3)c2)c1
InChIInChI=1S/C21H19NO5S/c1-27-21(24)17-6-2-4-15(12-17)8-9-16-5-3-7-19(13-16)22-20(23)18-10-11-28(25,26)14-18/h2-7,12-13,18H,10-11,14H2,1H3,(H,22,23)
InChIKeyUSTVQJRQQBCOKS-UHFFFAOYSA-N
XLogP2.25
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46541035
methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate
CID 55633143
methyl 3-[2-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]ethynyl]benzoate
CID 86877127
methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate
CID 46569344
methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
CID 47040492
N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
CID 119441093
methyl 3-[2-[3-[(1-cyanocyclopentanecarbonyl)amino]phenyl]ethynyl]benzoate
CID 38162313

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate (CID 42941740) is methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CCS(=O)(=O)C3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate?
The InChIKey is USTVQJRQQBCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-27-21(24)17-6-2-4-15(12-17)8-9-16-5-3-7-19(13-16)22-20(23)18-10-11-28(25,26)14-18/h2-7,12-13,18H,10-11,14H2,1H3,(H,22,23).
What are the key properties of methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate has a molecular weight of 397.45 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 42941740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).