3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone

C19H21NOS — CID 25480271

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
SMILESC[C@@H]1CCc2sc(C(=O)N3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C19H21NOS/c1-13-6-7-17-16(10-13)11-18(22-17)19(21)20-9-8-14-4-2-3-5-15(14)12-20/h2-5,11,13H,6-10,12H2,1H3/t13-/m1/s1
InChIKeyFIVHVUHCAMVQJY-CYBMUJFWSA-N
MW311.45 g/mol
LogP4.07
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone (PubChem CID 25480271) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
PubChem CID25480271
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
SMILESC[C@@H]1CCc2sc(C(=O)N3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C19H21NOS/c1-13-6-7-17-16(10-13)11-18(22-17)19(21)20-9-8-14-4-2-3-5-15(14)12-20/h2-5,11,13H,6-10,12H2,1H3/t13-/m1/s1
InChIKeyFIVHVUHCAMVQJY-CYBMUJFWSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112772688
2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 124504824
furan-2-yl-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 17432756
[4-(benzenesulfonyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 9368666
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
(3-hydroxypiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43391538
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120749229
2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 46511883

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone (CID 25480271) is 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone is C[C@@H]1CCc2sc(C(=O)N3CCc4ccccc4C3)cc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone?
The InChIKey is FIVHVUHCAMVQJY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21NOS/c1-13-6-7-17-16(10-13)11-18(22-17)19(21)20-9-8-14-4-2-3-5-15(14)12-20/h2-5,11,13H,6-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone has a molecular weight of 311.45 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 25480271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).