(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid

C15H19NO3S — CID 40635846

IUPAC(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)NCc1cccs1
InChIInChI=1S/C15H19NO3S/c17-14(16-8-11-2-1-7-20-11)12-9-3-5-10(6-4-9)13(12)15(18)19/h1-2,7,9-10,12-13H,3-6,8H2,(H,16,17)(H,18,19)/t9?,10?,12-,13+/m0/s1
InChIKeyVJHSXLFZVXIECZ-XYJRBWASSA-N
MW293.39 g/mol
LogP2.50
Rot. Bonds4

About (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 40635846) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID40635846
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)NCc1cccs1
InChIInChI=1S/C15H19NO3S/c17-14(16-8-11-2-1-7-20-11)12-9-3-5-10(6-4-9)13(12)15(18)19/h1-2,7,9-10,12-13H,3-6,8H2,(H,16,17)(H,18,19)/t9?,10?,12-,13+/m0/s1
InChIKeyVJHSXLFZVXIECZ-XYJRBWASSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922509
(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
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 3681927
(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635560
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
(2R)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 93263831
(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636476
1-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3242699

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid (CID 40635846) is (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)NCc1cccs1.
What is the InChIKey of (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VJHSXLFZVXIECZ-XYJRBWASSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(16-8-11-2-1-7-20-11)12-9-3-5-10(6-4-9)13(12)15(18)19/h1-2,7,9-10,12-13H,3-6,8H2,(H,16,17)(H,18,19)/t9?,10?,12-,13+/m0/s1.
What are the key properties of (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 40635846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).