4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline

C19H18FNS — CID 68995864

IUPAC4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2c(F)cccc2C(c2cccc3ccsc23)C1
InChIInChI=1S/C19H18FNS/c1-2-21-11-16(14-6-4-8-18(20)17(14)12-21)15-7-3-5-13-9-10-22-19(13)15/h3-10,16H,2,11-12H2,1H3
InChIKeyAZPZENXUTSQWGW-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.01
Rot. Bonds2

About 4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline (PubChem CID 68995864) has the molecular formula C19H18FNS and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline
PubChem CID68995864
Molecular FormulaC19H18FNS
Molecular Weight311.43 g/mol
Exact Mass311.11
IUPAC Name4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2c(F)cccc2C(c2cccc3ccsc23)C1
InChIInChI=1S/C19H18FNS/c1-2-21-11-16(14-6-4-8-18(20)17(14)12-21)15-7-3-5-13-9-10-22-19(13)15/h3-10,16H,2,11-12H2,1H3
InChIKeyAZPZENXUTSQWGW-UHFFFAOYSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline (CID 68995864) is 4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline is CCN1Cc2c(F)cccc2C(c2cccc3ccsc23)C1.
What is the InChIKey of 4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline?
The InChIKey is AZPZENXUTSQWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNS/c1-2-21-11-16(14-6-4-8-18(20)17(14)12-21)15-7-3-5-13-9-10-22-19(13)15/h3-10,16H,2,11-12H2,1H3.
What are the key properties of 4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline has a molecular weight of 311.43 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68995864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).