2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one

C24H17N3OS — CID 146597154

IUPAC2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one
SMILESCSc1nc(-c2ccccc2)c2c(n1)c1ccccc1c(=O)n2-c1ccccc1
InChIInChI=1S/C24H17N3OS/c1-29-24-25-20(16-10-4-2-5-11-16)22-21(26-24)18-14-8-9-15-19(18)23(28)27(22)17-12-6-3-7-13-17/h2-15H,1H3
InChIKeyBAWGRSJNGSTOSO-UHFFFAOYSA-N
MW395.49 g/mol
LogP5.32
Rot. Bonds3

About 2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one

2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one (PubChem CID 146597154) has the molecular formula C24H17N3OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one
PubChem CID146597154
Molecular FormulaC24H17N3OS
Molecular Weight395.49 g/mol
Exact Mass395.11
IUPAC Name2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one
SMILESCSc1nc(-c2ccccc2)c2c(n1)c1ccccc1c(=O)n2-c1ccccc1
InChIInChI=1S/C24H17N3OS/c1-29-24-25-20(16-10-4-2-5-11-16)22-21(26-24)18-14-8-9-15-19(18)23(28)27(22)17-12-6-3-7-13-17/h2-15H,1H3
InChIKeyBAWGRSJNGSTOSO-UHFFFAOYSA-N
XLogP5.32
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfanyl-5-(3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-yl)-6-phenyl-1,2,4-triazine
CID 15564624
2-[4-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-3,4-diphenylimidazo[4,5-c]quinoline
CID 146581262
2-[4-(4-bromophenyl)phenyl]-3,4-diphenylimidazo[4,5-c]quinoline
CID 153490097
7-(4-methylphenyl)-2-methylsulfanyl-4-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidine
CID 102105855
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine
CID 171099009
3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one
CID 102338686
2-ethyl-3-phenylquinazolin-4-one
CID 719985
12-phenyl-9,20-bis(4-phenylquinazolin-2-yl)-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,14,16,18-octaen-11-one
CID 164786371
7,17-diphenyl-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,9,11,13,15(19)-heptaene-6,8,16,18-tetrone
CID 10073329
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,5-diphenylpyrimido[5,4-b]indole
CID 122628688
2-chloro-5-phenylpyrazino[2,3-c]isoquinolin-6-one
CID 146647879

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one?
The IUPAC name of 2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one (CID 146597154) is 2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one.
What is the SMILES notation for 2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one?
The canonical SMILES for 2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one is CSc1nc(-c2ccccc2)c2c(n1)c1ccccc1c(=O)n2-c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one?
The InChIKey is BAWGRSJNGSTOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3OS/c1-29-24-25-20(16-10-4-2-5-11-16)22-21(26-24)18-14-8-9-15-19(18)23(28)27(22)17-12-6-3-7-13-17/h2-15H,1H3.
What are the key properties of 2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one?
2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one has a molecular weight of 395.49 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4,5-diphenylpyrimido[5,4-c]isoquinolin-6-one is sourced from PubChem (CID 146597154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).