4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline

C19H19NS — CID 68997491

IUPAC4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2ccccc2C(c2ccc3ccsc3c2)C1
InChIInChI=1S/C19H19NS/c1-2-20-12-16-5-3-4-6-17(16)18(13-20)15-8-7-14-9-10-21-19(14)11-15/h3-11,18H,2,12-13H2,1H3
InChIKeyBMIIBRYDIJSWGC-UHFFFAOYSA-N
MW293.44 g/mol
LogP4.87
Rot. Bonds2

About 4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 68997491) has the molecular formula C19H19NS and a molecular weight of 293.44 g/mol. Its IUPAC name is 4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline
PubChem CID68997491
Molecular FormulaC19H19NS
Molecular Weight293.44 g/mol
Exact Mass293.12
IUPAC Name4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2ccccc2C(c2ccc3ccsc3c2)C1
InChIInChI=1S/C19H19NS/c1-2-20-12-16-5-3-4-6-17(16)18(13-20)15-8-7-14-9-10-21-19(14)11-15/h3-11,18H,2,12-13H2,1H3
InChIKeyBMIIBRYDIJSWGC-UHFFFAOYSA-N
XLogP4.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline (CID 68997491) is 4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline is CCN1Cc2ccccc2C(c2ccc3ccsc3c2)C1.
What is the InChIKey of 4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is BMIIBRYDIJSWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NS/c1-2-20-12-16-5-3-4-6-17(16)18(13-20)15-8-7-14-9-10-21-19(14)11-15/h3-11,18H,2,12-13H2,1H3.
What are the key properties of 4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 293.44 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-6-yl)-2-ethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68997491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).