(10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

C20H20N2O3S — CID 7349876

IUPAC(10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)CN1C(=S)N(Cc3ccccc3)C(=O)[C@H]1C2
InChIInChI=1S/C20H20N2O3S/c1-24-17-9-14-8-16-19(23)22(11-13-6-4-3-5-7-13)20(26)21(16)12-15(14)10-18(17)25-2/h3-7,9-10,16H,8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyXCUSBHAOOSEMFO-MRXNPFEDSA-N
MW368.46 g/mol
LogP2.76
Rot. Bonds4

About (10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

(10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (PubChem CID 7349876) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name(10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
PubChem CID7349876
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)CN1C(=S)N(Cc3ccccc3)C(=O)[C@H]1C2
InChIInChI=1S/C20H20N2O3S/c1-24-17-9-14-8-16-19(23)22(11-13-6-4-3-5-7-13)20(26)21(16)12-15(14)10-18(17)25-2/h3-7,9-10,16H,8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyXCUSBHAOOSEMFO-MRXNPFEDSA-N
XLogP2.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10aR)-7,8-dimethoxy-2-(2-methylphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 7349842
(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
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-(4-methoxyphenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 17039205
(10aR)-2-cyclohexyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 40718597
2,7-diethyl-8-methoxy-1-methylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-3-thione
CID 126660070
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
2-benzyl-8-methoxy-4,8b-dihydro-3aH-indeno[1,2-c]pyrrole-1,3-dione
CID 15662343
(3R)-1-benzyl-3-(3,4-dimethoxyanilino)pyrrolidine-2,5-dione
CID 51613691
2-benzyl-6,7-dimethyl-8,8a-dihydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 71485093
4-(7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(pyridin-4-ylmethyl)butanamide
CID 45370390
6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide
CID 51819657

Frequently Asked Questions

What is the IUPAC name of (10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of (10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (CID 7349876) is (10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for (10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for (10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is COc1cc2c(cc1OC)CN1C(=S)N(Cc3ccccc3)C(=O)[C@H]1C2.
What is the InChIKey of (10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The InChIKey is XCUSBHAOOSEMFO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-24-17-9-14-8-16-19(23)22(11-13-6-4-3-5-7-13)20(26)21(16)12-15(14)10-18(17)25-2/h3-7,9-10,16H,8,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
(10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one has a molecular weight of 368.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-2-benzyl-7,8-dimethoxy-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 7349876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).