(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

C18H16N2O2S — CID 7688638

IUPAC(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESCSc1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C18H16N2O2S/c1-23-15-8-6-14(7-9-15)20-17(21)16-10-12-4-2-3-5-13(12)11-19(16)18(20)22/h2-9,16H,10-11H2,1H3/t16-/m0/s1
InChIKeyWKZWBRNWVXVNCR-INIZCTEOSA-N
MW324.41 g/mol
LogP3.30
Rot. Bonds2

About (10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (PubChem CID 7688638) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
PubChem CID7688638
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESCSc1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C18H16N2O2S/c1-23-15-8-6-14(7-9-15)20-17(21)16-10-12-4-2-3-5-13(12)11-19(16)18(20)22/h2-9,16H,10-11H2,1H3/t16-/m0/s1
InChIKeyWKZWBRNWVXVNCR-INIZCTEOSA-N
XLogP3.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The IUPAC name of (10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (CID 7688638) is (10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.
What is the SMILES notation for (10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The canonical SMILES for (10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is CSc1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1.
What is the InChIKey of (10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The InChIKey is WKZWBRNWVXVNCR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-23-15-8-6-14(7-9-15)20-17(21)16-10-12-4-2-3-5-13(12)11-19(16)18(20)22/h2-9,16H,10-11H2,1H3/t16-/m0/s1.
What are the key properties of (10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione has a molecular weight of 324.41 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is sourced from PubChem (CID 7688638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).