(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C15H19NO3S — CID 154789923

IUPAC(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(Cc1ccsc1)N1C[C@H]2CCCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H19NO3S/c17-13(7-11-4-6-20-9-11)16-8-12-3-1-2-5-15(12,10-16)14(18)19/h4,6,9,12H,1-3,5,7-8,10H2,(H,18,19)/t12-,15-/m1/s1
InChIKeyBNNFYMCOHOTSHV-IUODEOHRSA-N
MW293.39 g/mol
LogP2.39
Rot. Bonds3

About (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 154789923) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID154789923
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C(Cc1ccsc1)N1C[C@H]2CCCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H19NO3S/c17-13(7-11-4-6-20-9-11)16-8-12-3-1-2-5-15(12,10-16)14(18)19/h4,6,9,12H,1-3,5,7-8,10H2,(H,18,19)/t12-,15-/m1/s1
InChIKeyBNNFYMCOHOTSHV-IUODEOHRSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627209
1-[(3aS,6aS)-5-(cyclobutanecarbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-thiophen-3-ylethanone
CID 165422745
(3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683373
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
(3aS,6aR)-2-[2-(2,5-dimethylphenyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683723
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908102
(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682311
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682522
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
(3aS,6aR)-2-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681881

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 154789923) is (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is O=C(Cc1ccsc1)N1C[C@H]2CCCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is BNNFYMCOHOTSHV-IUODEOHRSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-13(7-11-4-6-20-9-11)16-8-12-3-1-2-5-15(12,10-16)14(18)19/h4,6,9,12H,1-3,5,7-8,10H2,(H,18,19)/t12-,15-/m1/s1.
What are the key properties of (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 154789923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).