2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine

C16H18N2S — CID 62842813

IUPAC2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine
SMILESNc1ccc2c(c1)CN(C1CCCc3sccc31)C2
InChIInChI=1S/C16H18N2S/c17-13-5-4-11-9-18(10-12(11)8-13)15-2-1-3-16-14(15)6-7-19-16/h4-8,15H,1-3,9-10,17H2
InChIKeyRGOMGBSJFUZPGG-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.72
Rot. Bonds1

About 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine

2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine (PubChem CID 62842813) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine
PubChem CID62842813
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine
SMILESNc1ccc2c(c1)CN(C1CCCc3sccc31)C2
InChIInChI=1S/C16H18N2S/c17-13-5-4-11-9-18(10-12(11)8-13)15-2-1-3-16-14(15)6-7-19-16/h4-8,15H,1-3,9-10,17H2
InChIKeyRGOMGBSJFUZPGG-UHFFFAOYSA-N
XLogP3.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-5-amine
CID 62845453
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrolidin-3-amine
CID 62840592
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-3-amine
CID 62840248
[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)azetidin-3-yl]oxidanium
CID 142063120
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-5-amine
CID 62842817
8-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 105470466
(8R)-8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 129395359
5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 116650618
5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrazol-3-amine
CID 62840410
3-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine
CID 64953584
(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
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine-4-carboxylic acid
CID 114278739

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine (CID 62842813) is 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine is Nc1ccc2c(c1)CN(C1CCCc3sccc31)C2.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine?
The InChIKey is RGOMGBSJFUZPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c17-13-5-4-11-9-18(10-12(11)8-13)15-2-1-3-16-14(15)6-7-19-16/h4-8,15H,1-3,9-10,17H2.
What are the key properties of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine?
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine has a molecular weight of 270.40 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 62842813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).