4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline

C18H16FNS — CID 68999429

IUPAC4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(F)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C18H16FNS/c1-20-10-14-9-15(19)3-4-16(14)17(11-20)12-2-5-18-13(8-12)6-7-21-18/h2-9,17H,10-11H2,1H3
InChIKeyRQGSUGDPXICJIV-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.62
Rot. Bonds1

About 4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 68999429) has the molecular formula C18H16FNS and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID68999429
Molecular FormulaC18H16FNS
Molecular Weight297.40 g/mol
Exact Mass297.10
IUPAC Name4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(F)ccc2C(c2ccc3sccc3c2)C1
InChIInChI=1S/C18H16FNS/c1-20-10-14-9-15(19)3-4-16(14)17(11-20)12-2-5-18-13(8-12)6-7-21-18/h2-9,17H,10-11H2,1H3
InChIKeyRQGSUGDPXICJIV-UHFFFAOYSA-N
XLogP4.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline (CID 68999429) is 4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(F)ccc2C(c2ccc3sccc3c2)C1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is RQGSUGDPXICJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNS/c1-20-10-14-9-15(19)3-4-16(14)17(11-20)12-2-5-18-13(8-12)6-7-21-18/h2-9,17H,10-11H2,1H3.
What are the key properties of 4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 297.40 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68999429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).