(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

C17H13ClN2OS — CID 40555366

IUPAC(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESO=C1[C@H]2Cc3ccccc3CN2C(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2OS/c18-13-5-7-14(8-6-13)20-16(21)15-9-11-3-1-2-4-12(11)10-19(15)17(20)22/h1-8,15H,9-10H2/t15-/m1/s1
InChIKeyQBPWXXWMCDQQHX-OAHLLOKOSA-N
MW328.82 g/mol
LogP3.40
Rot. Bonds1

About (10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one

(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (PubChem CID 40555366) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is (10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
PubChem CID40555366
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
SMILESO=C1[C@H]2Cc3ccccc3CN2C(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2OS/c18-13-5-7-14(8-6-13)20-16(21)15-9-11-3-1-2-4-12(11)10-19(15)17(20)22/h1-8,15H,9-10H2/t15-/m1/s1
InChIKeyQBPWXXWMCDQQHX-OAHLLOKOSA-N
XLogP3.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of (10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one (CID 40555366) is (10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for (10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for (10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is O=C1[C@H]2Cc3ccccc3CN2C(=S)N1c1ccc(Cl)cc1.
What is the InChIKey of (10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
The InChIKey is QBPWXXWMCDQQHX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c18-13-5-7-14(8-6-13)20-16(21)15-9-11-3-1-2-4-12(11)10-19(15)17(20)22/h1-8,15H,9-10H2/t15-/m1/s1.
What are the key properties of (10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one?
(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one has a molecular weight of 328.82 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 40555366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).