(4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H22N2S — CID 102678811

IUPAC(4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cc2c(s1)CCCC2N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H22N2S/c1-4-14(12-6-8-18-15(12)5-1)17-9-11-3-2-7-16-13(11)10-17/h6,8,11,13-14,16H,1-5,7,9-10H2/t11-,13+,14?/m0/s1
InChIKeyJJXGKDPGKBKBMI-MKDGSZCOSA-N
MW262.42 g/mol
LogP2.81
Rot. Bonds1

About (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678811) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678811
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name(4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cc2c(s1)CCCC2N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H22N2S/c1-4-14(12-6-8-18-15(12)5-1)17-9-11-3-2-7-16-13(11)10-17/h6,8,11,13-14,16H,1-5,7,9-10H2/t11-,13+,14?/m0/s1
InChIKeyJJXGKDPGKBKBMI-MKDGSZCOSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678811) is (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is c1cc2c(s1)CCCC2N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is JJXGKDPGKBKBMI-MKDGSZCOSA-N. The full InChI is InChI=1S/C15H22N2S/c1-4-14(12-6-8-18-15(12)5-1)17-9-11-3-2-7-16-13(11)10-17/h6,8,11,13-14,16H,1-5,7,9-10H2/t11-,13+,14?/m0/s1.
What are the key properties of (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 262.42 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).