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

C18H17NS — CID 11507416

IUPAC4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2ccccc2C(c2cccc3sccc23)C1
InChIInChI=1S/C18H17NS/c1-19-11-13-5-2-3-6-14(13)17(12-19)15-7-4-8-18-16(15)9-10-20-18/h2-10,17H,11-12H2,1H3
InChIKeyRLPCKFFTXOAFOK-UHFFFAOYSA-N
MW279.41 g/mol
LogP4.48
Rot. Bonds1

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

4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 11507416) has the molecular formula C18H17NS and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID11507416
Molecular FormulaC18H17NS
Molecular Weight279.41 g/mol
Exact Mass279.11
IUPAC Name4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2ccccc2C(c2cccc3sccc23)C1
InChIInChI=1S/C18H17NS/c1-19-11-13-5-2-3-6-14(13)17(12-19)15-7-4-8-18-16(15)9-10-20-18/h2-10,17H,11-12H2,1H3
InChIKeyRLPCKFFTXOAFOK-UHFFFAOYSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 11507416) is 4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline is CN1Cc2ccccc2C(c2cccc3sccc23)C1.
What is the InChIKey of 4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is RLPCKFFTXOAFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NS/c1-19-11-13-5-2-3-6-14(13)17(12-19)15-7-4-8-18-16(15)9-10-20-18/h2-10,17H,11-12H2,1H3.
What are the key properties of 4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 279.41 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11507416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).