3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H17NO3S — CID 106426677

IUPAC3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC#CCSCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H17NO3S/c1-2-6-19-7-5-15-13(16)11-9-3-4-10(8-9)12(11)14(17)18/h1,3-4,9-12H,5-8H2,(H,15,16)(H,17,18)
InChIKeyZZECSJBPOMPUOL-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.99
Rot. Bonds6

About 3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 106426677) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID106426677
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC#CCSCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H17NO3S/c1-2-6-19-7-5-15-13(16)11-9-3-4-10(8-9)12(11)14(17)18/h1,3-4,9-12H,5-8H2,(H,15,16)(H,17,18)
InChIKeyZZECSJBPOMPUOL-UHFFFAOYSA-N
XLogP0.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106305162
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
3-[(5-hydroxy-4-methylpentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106155572
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106334807
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 115515744
3-(2-cyclohexylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60919439

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 106426677) is 3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C#CCSCCNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZZECSJBPOMPUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-2-6-19-7-5-15-13(16)11-9-3-4-10(8-9)12(11)14(17)18/h1,3-4,9-12H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 106426677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).