(3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C19H22N4OS — CID 172665246

IUPAC(3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3cc4ccccc4s3)C[C@H]2C[C@H]1n1cncn1
InChIInChI=1S/C19H22N4OS/c24-18-7-15-9-22(8-14(15)6-17(18)23-12-20-11-21-23)10-16-5-13-3-1-2-4-19(13)25-16/h1-5,11-12,14-15,17-18,24H,6-10H2/t14-,15+,17-,18-/m1/s1
InChIKeyNJLQFIXVECYTJV-CYGHRXIMSA-N
MW354.48 g/mol
LogP2.94
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172665246) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172665246
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(Cc3cc4ccccc4s3)C[C@H]2C[C@H]1n1cncn1
InChIInChI=1S/C19H22N4OS/c24-18-7-15-9-22(8-14(15)6-17(18)23-12-20-11-21-23)10-16-5-13-3-1-2-4-19(13)25-16/h1-5,11-12,14-15,17-18,24H,6-10H2/t14-,15+,17-,18-/m1/s1
InChIKeyNJLQFIXVECYTJV-CYGHRXIMSA-N
XLogP2.94
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172665246) is (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(Cc3cc4ccccc4s3)C[C@H]2C[C@H]1n1cncn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is NJLQFIXVECYTJV-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H22N4OS/c24-18-7-15-9-22(8-14(15)6-17(18)23-12-20-11-21-23)10-16-5-13-3-1-2-4-19(13)25-16/h1-5,11-12,14-15,17-18,24H,6-10H2/t14-,15+,17-,18-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 354.48 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(1-benzothiophen-2-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172665246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).