(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C15H17NO3S — CID 11922509

IUPAC(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NCc2cccs2)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C15H17NO3S/c17-14(16-8-11-2-1-7-20-11)12-9-3-5-10(6-4-9)13(12)15(18)19/h1-3,5,7,9-10,12-13H,4,6,8H2,(H,16,17)(H,18,19)/t9-,10+,12-,13+/m1/s1
InChIKeyKKUJJZNCMMEUQQ-DNIRFERGSA-N
MW291.37 g/mol
LogP2.28
Rot. Bonds4

About (1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 11922509) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID11922509
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NCc2cccs2)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C15H17NO3S/c17-14(16-8-11-2-1-7-20-11)12-9-3-5-10(6-4-9)13(12)15(18)19/h1-3,5,7,9-10,12-13H,4,6,8H2,(H,16,17)(H,18,19)/t9-,10+,12-,13+/m1/s1
InChIKeyKKUJJZNCMMEUQQ-DNIRFERGSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334
(1S,2S,3S,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389245
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23733422
(1S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90472088
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635846
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379047
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 3681927
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106003717
(2R)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 93263831
3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 53298046
(3R)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 81123819

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 11922509) is (1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)NCc2cccs2)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is KKUJJZNCMMEUQQ-DNIRFERGSA-N. The full InChI is InChI=1S/C15H17NO3S/c17-14(16-8-11-2-1-7-20-11)12-9-3-5-10(6-4-9)13(12)15(18)19/h1-3,5,7,9-10,12-13H,4,6,8H2,(H,16,17)(H,18,19)/t9-,10+,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 11922509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).