2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione

C17H22N2OS — CID 126660070

IUPAC2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione
SMILESC=C1C2Cc3cc(OC)c(CC)cc3CN2C(=S)N1CC
InChIInChI=1S/C17H22N2OS/c1-5-12-7-14-10-19-15(8-13(14)9-16(12)20-4)11(3)18(6-2)17(19)21/h7,9,15H,3,5-6,8,10H2,1-2,4H3
InChIKeyBHOMRSIRCHNOFR-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.12
Rot. Bonds3

About 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione

2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione (PubChem CID 126660070) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione.

Molecular Properties

Compound Name2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione
PubChem CID126660070
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione
SMILESC=C1C2Cc3cc(OC)c(CC)cc3CN2C(=S)N1CC
InChIInChI=1S/C17H22N2OS/c1-5-12-7-14-10-19-15(8-13(14)9-16(12)20-4)11(3)18(6-2)17(19)21/h7,9,15H,3,5-6,8,10H2,1-2,4H3
InChIKeyBHOMRSIRCHNOFR-UHFFFAOYSA-N
XLogP3.12
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione with MolForge

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Related Compounds

(10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7349876
(10aR)-7,8-dimethoxy-2-[[(2R)-oxolan-2-yl]methyl]-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7349821
(10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 40718597
(10aS)-7,8-dimethoxy-2-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 17039205
(10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7349842
7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 5297266
(10aS)-7,8-dimethoxy-2-(3-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7332929
2-(5-chloro-2-phenoxyphenyl)-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 4874294
ethyl 6-(ethylaminomethyl)-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957239
(4R)-7,8-dimethoxy-2-methyl-4-prop-2-enyl-4,5-dihydro-1H-2-benzazepin-3-one
CID 57409427
2-(7,8-dimethoxy-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-3-yl)guanidine;hydrochloride
CID 17148592
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118

Frequently Asked Questions

What is the IUPAC name of 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione?
The IUPAC name of 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione (CID 126660070) is 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione.
What is the SMILES notation for 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione?
The canonical SMILES for 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione is C=C1C2Cc3cc(OC)c(CC)cc3CN2C(=S)N1CC.
What is the InChIKey of 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione?
The InChIKey is BHOMRSIRCHNOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-5-12-7-14-10-19-15(8-13(14)9-16(12)20-4)11(3)18(6-2)17(19)21/h7,9,15H,3,5-6,8,10H2,1-2,4H3.
What are the key properties of 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione?
2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione has a molecular weight of 302.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione is sourced from PubChem (CID 126660070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).