1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone

C18H19NO3S — CID 110727478

IUPAC1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone
SMILESCC1c2cc3c(cc2CCN1C(=O)Cc1cccs1)OCCO3
InChIInChI=1S/C18H19NO3S/c1-12-15-11-17-16(21-6-7-22-17)9-13(15)4-5-19(12)18(20)10-14-3-2-8-23-14/h2-3,8-9,11-12H,4-7,10H2,1H3
InChIKeyMJVQIDIFIZDURE-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.21
Rot. Bonds2

About 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone

1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone (PubChem CID 110727478) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone
PubChem CID110727478
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone
SMILESCC1c2cc3c(cc2CCN1C(=O)Cc1cccs1)OCCO3
InChIInChI=1S/C18H19NO3S/c1-12-15-11-17-16(21-6-7-22-17)9-13(15)4-5-19(12)18(20)10-14-3-2-8-23-14/h2-3,8-9,11-12H,4-7,10H2,1H3
InChIKeyMJVQIDIFIZDURE-UHFFFAOYSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone with MolForge

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Related Compounds

2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
CID 110727497
1-(5-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(2-methylphenoxy)ethanone
CID 110727547
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 94016778
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 43040542
(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide
CID 51857953
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113008331
1-[(7R)-7-(methoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-thiophen-2-ylethanone
CID 97467856
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-thiophen-2-ylethanone
CID 43062773
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368755
3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid
CID 107069583

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone (CID 110727478) is 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone is CC1c2cc3c(cc2CCN1C(=O)Cc1cccs1)OCCO3.
What is the InChIKey of 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone?
The InChIKey is MJVQIDIFIZDURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-15-11-17-16(21-6-7-22-17)9-13(15)4-5-19(12)18(20)10-14-3-2-8-23-14/h2-3,8-9,11-12H,4-7,10H2,1H3.
What are the key properties of 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone?
1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone has a molecular weight of 329.42 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 110727478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).