methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate

C14H15NO3S — CID 60528568

IUPACmethyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
SMILESC#CCNC(=O)c1ccccc1SC(C)C(=O)OC
InChIInChI=1S/C14H15NO3S/c1-4-9-15-13(16)11-7-5-6-8-12(11)19-10(2)14(17)18-3/h1,5-8,10H,9H2,2-3H3,(H,15,16)
InChIKeyWRFUARIFMHMWEM-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.70
Rot. Bonds5

About methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate

methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate (PubChem CID 60528568) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
PubChem CID60528568
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Namemethyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
SMILESC#CCNC(=O)c1ccccc1SC(C)C(=O)OC
InChIInChI=1S/C14H15NO3S/c1-4-9-15-13(16)11-7-5-6-8-12(11)19-10(2)14(17)18-3/h1,5-8,10H,9H2,2-3H3,(H,15,16)
InChIKeyWRFUARIFMHMWEM-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 51121031
methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate
CID 55870912
methyl 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]sulfanylpropanoate
CID 51121045
methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 55871591
methyl 2-[2-[(3-ethynylphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 60531523
methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate
CID 55875724
methyl 2-[2-(2-morpholin-4-ylethylcarbamoyl)phenyl]sulfanylpropanoate
CID 55883515
methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049
methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 75416021
methyl (2R)-2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 97313111
methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate
CID 55882246
methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate
CID 55871835

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate (CID 60528568) is methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate is C#CCNC(=O)c1ccccc1SC(C)C(=O)OC.
What is the InChIKey of methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate?
The InChIKey is WRFUARIFMHMWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-4-9-15-13(16)11-7-5-6-8-12(11)19-10(2)14(17)18-3/h1,5-8,10H,9H2,2-3H3,(H,15,16).
What are the key properties of methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate?
methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate has a molecular weight of 277.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 60528568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).