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

C25H20BrN3O2S — CID 43936437

IUPAC2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(C)cc1-n1c(SCc2ccc(Br)cc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C25H20BrN3O2S/c1-15-7-12-21(31-2)20(13-15)29-24(30)23-22(18-5-3-4-6-19(18)27-23)28-25(29)32-14-16-8-10-17(26)11-9-16/h3-13,27H,14H2,1-2H3
InChIKeyOQVTUTLQYDGOAU-UHFFFAOYSA-N
MW506.43 g/mol
LogP6.24
Rot. Bonds5

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

2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 43936437) has the molecular formula C25H20BrN3O2S and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID43936437
Molecular FormulaC25H20BrN3O2S
Molecular Weight506.43 g/mol
Exact Mass505.05
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(C)cc1-n1c(SCc2ccc(Br)cc2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C25H20BrN3O2S/c1-15-7-12-21(31-2)20(13-15)29-24(30)23-22(18-5-3-4-6-19(18)27-23)28-25(29)32-14-16-8-10-17(26)11-9-16/h3-13,27H,14H2,1-2H3
InChIKeyOQVTUTLQYDGOAU-UHFFFAOYSA-N
XLogP6.24
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16817107
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-[(4-bromophenyl)methylsulfanyl]-3-phenyl-5H-pyrimido[5,4-b]indol-4-one
CID 3329260
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936244
3-(2,5-dimethylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936396
2-ethylsulfanyl-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501374
2-[(4-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 4171504
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
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-[4-(trifluoromethyl)phenyl]acetamide
CID 16817083

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one (CID 43936437) is 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one is COc1ccc(C)cc1-n1c(SCc2ccc(Br)cc2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is OQVTUTLQYDGOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O2S/c1-15-7-12-21(31-2)20(13-15)29-24(30)23-22(18-5-3-4-6-19(18)27-23)28-25(29)32-14-16-8-10-17(26)11-9-16/h3-13,27H,14H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 506.43 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 43936437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).