2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one

C25H21N3O2S — CID 16817107

IUPAC2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(C)cc1-n1c(SCc2ccccc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C25H21N3O2S/c1-16-12-13-21(30-2)20(14-16)28-24(29)23-22(18-10-6-7-11-19(18)26-23)27-25(28)31-15-17-8-4-3-5-9-17/h3-14,26H,15H2,1-2H3
InChIKeyPDTLZGHVMGNYMK-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.48
Rot. Bonds5

About 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one

2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 16817107) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID16817107
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(C)cc1-n1c(SCc2ccccc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C25H21N3O2S/c1-16-12-13-21(30-2)20(14-16)28-24(29)23-22(18-10-6-7-11-19(18)26-23)27-25(28)31-15-17-8-4-3-5-9-17/h3-14,26H,15H2,1-2H3
InChIKeyPDTLZGHVMGNYMK-UHFFFAOYSA-N
XLogP5.48
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936437
2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936439
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936442
2-[(4-chlorophenyl)methylsulfanyl]-3-(2,5-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936406
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936244
2-ethylsulfanyl-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501374
N-(2-ethoxyphenyl)-2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16817075
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43936248
3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936396
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16817083
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 7501381
2-(2-methoxyethylsulfanyl)-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501379

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one (CID 16817107) is 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one is COc1ccc(C)cc1-n1c(SCc2ccccc2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is PDTLZGHVMGNYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-16-12-13-21(30-2)20(14-16)28-24(29)23-22(18-10-6-7-11-19(18)26-23)27-25(28)31-15-17-8-4-3-5-9-17/h3-14,26H,15H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 427.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 16817107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).