N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine

C14H14N2O3S — CID 106538963

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NC3C=CS(=O)(=O)C3)nccc2c1
InChIInChI=1S/C14H14N2O3S/c1-19-12-2-3-13-10(8-12)4-6-15-14(13)16-11-5-7-20(17,18)9-11/h2-8,11H,9H2,1H3,(H,15,16)
InChIKeyLRRCNOMAVAESEE-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.97
Rot. Bonds3

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine (PubChem CID 106538963) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine
PubChem CID106538963
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NC3C=CS(=O)(=O)C3)nccc2c1
InChIInChI=1S/C14H14N2O3S/c1-19-12-2-3-13-10(8-12)4-6-15-14(13)16-11-5-7-20(17,18)9-11/h2-8,11H,9H2,1H3,(H,15,16)
InChIKeyLRRCNOMAVAESEE-UHFFFAOYSA-N
XLogP1.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-6-methoxyisoquinolin-1-amine
CID 106537185
6-methoxy-N-(2-methylcyclopropyl)isoquinolin-1-amine
CID 106538375
4-N-(6-methoxyisoquinolin-1-yl)-1-N-methylcyclohexane-1,4-diamine
CID 106540859
6-methoxy-N-(thiolan-3-yl)isoquinolin-1-amine
CID 106540034
4-[(6-methoxyisoquinolin-1-yl)amino]pyrrolidin-2-one
CID 106191834
1-cyclopropyl-N-(6-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106540726
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875
7-methoxy-N-(3-methylcyclobutyl)isoquinolin-1-amine
CID 106539528
N-cyclopropyl-N'-(6-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106540512
6-methoxy-N-(4-methylpiperidin-4-yl)isoquinolin-1-amine
CID 106541117
N-[(2-aminocyclohexyl)methyl]-6-methoxyisoquinolin-1-amine
CID 106543382
2-cyclopropyl-2-N-(6-methoxyisoquinolin-1-yl)propane-1,2-diamine
CID 106540980

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine (CID 106538963) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine is COc1ccc2c(NC3C=CS(=O)(=O)C3)nccc2c1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine?
The InChIKey is LRRCNOMAVAESEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-19-12-2-3-13-10(8-12)4-6-15-14(13)16-11-5-7-20(17,18)9-11/h2-8,11H,9H2,1H3,(H,15,16).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine has a molecular weight of 290.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106538963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).