2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C17H21NO2S — CID 102895321

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1CC1CSc2ccccc21
InChIInChI=1S/C17H21NO2S/c19-17(20)16-14-6-3-4-11(14)8-18(16)9-12-10-21-15-7-2-1-5-13(12)15/h1-2,5,7,11-12,14,16H,3-4,6,8-10H2,(H,19,20)
InChIKeyZGKGISTVYBVUIY-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.06
Rot. Bonds3

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895321) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895321
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1CC1CSc2ccccc21
InChIInChI=1S/C17H21NO2S/c19-17(20)16-14-6-3-4-11(14)8-18(16)9-12-10-21-15-7-2-1-5-13(12)15/h1-2,5,7,11-12,14,16H,3-4,6,8-10H2,(H,19,20)
InChIKeyZGKGISTVYBVUIY-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 79221425
2-[(2-ethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102896005
2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895250
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 79318724
1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-one
CID 79538840
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513812
2-(oxolan-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895302
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methanamine
CID 79220800
2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine
CID 80668670
(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
CID 79221764
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol
CID 116637161
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79221343

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895321) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1CC1CSc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is ZGKGISTVYBVUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c19-17(20)16-14-6-3-4-11(14)8-18(16)9-12-10-21-15-7-2-1-5-13(12)15/h1-2,5,7,11-12,14,16H,3-4,6,8-10H2,(H,19,20).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 303.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).