(1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline

C18H17NS — CID 129394351

IUPAC(1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@H]1NC[C@@H](c2ccc3sccc3c2)c2ccccc21
InChIInChI=1S/C18H17NS/c1-12-15-4-2-3-5-16(15)17(11-19-12)13-6-7-18-14(10-13)8-9-20-18/h2-10,12,17,19H,11H2,1H3/t12-,17+/m1/s1
InChIKeyZTTGGYXKRQGNFT-PXAZEXFGSA-N
MW279.41 g/mol
LogP4.70
Rot. Bonds1

About (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline

(1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 129394351) has the molecular formula C18H17NS and a molecular weight of 279.41 g/mol. Its IUPAC name is (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID129394351
Molecular FormulaC18H17NS
Molecular Weight279.41 g/mol
Exact Mass279.11
IUPAC Name(1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@H]1NC[C@@H](c2ccc3sccc3c2)c2ccccc21
InChIInChI=1S/C18H17NS/c1-12-15-4-2-3-5-16(15)17(11-19-12)13-6-7-18-14(10-13)8-9-20-18/h2-10,12,17,19H,11H2,1H3/t12-,17+/m1/s1
InChIKeyZTTGGYXKRQGNFT-PXAZEXFGSA-N
XLogP4.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

3-Methyl-1,2,3,4-tetrahydro{1}benzothieno{3,2-c}pyridine
CID 193900
4-(1-benzothiophen-4-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11507416
4-(1-benzothiophen-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11550888
4-(1-benzothiophen-7-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11694789
4-(1-benzothiophen-6-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11701869
4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 11716660
[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]methanamine
CID 68994389
4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 68995587
4-(1-benzothiophen-5-yl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 68995742
4-(1-benzothiophen-5-yl)-7-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68999429
1-[4-(1-benzothiophen-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-N,N-dimethylmethanamine
CID 69000395
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-benzyl-amine
CID 11723616

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline (CID 129394351) is (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline is C[C@H]1NC[C@@H](c2ccc3sccc3c2)c2ccccc21.
What is the InChIKey of (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ZTTGGYXKRQGNFT-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H17NS/c1-12-15-4-2-3-5-16(15)17(11-19-12)13-6-7-18-14(10-13)8-9-20-18/h2-10,12,17,19H,11H2,1H3/t12-,17+/m1/s1.
What are the key properties of (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline?
(1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 279.41 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-(1-benzothiophen-5-yl)-1-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 129394351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).