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

C25H19Cl2N3O2S — CID 43936442

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(C)cc1-n1c(SCc2ccc(Cl)cc2Cl)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C25H19Cl2N3O2S/c1-14-7-10-21(32-2)20(11-14)30-24(31)23-22(17-5-3-4-6-19(17)28-23)29-25(30)33-13-15-8-9-16(26)12-18(15)27/h3-12,28H,13H2,1-2H3
InChIKeyIDUSWQQOOBPXAQ-UHFFFAOYSA-N
MW496.42 g/mol
LogP6.78
Rot. Bonds5

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

2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 43936442) has the molecular formula C25H19Cl2N3O2S and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID43936442
Molecular FormulaC25H19Cl2N3O2S
Molecular Weight496.42 g/mol
Exact Mass495.06
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(C)cc1-n1c(SCc2ccc(Cl)cc2Cl)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C25H19Cl2N3O2S/c1-14-7-10-21(32-2)20(11-14)30-24(31)23-22(17-5-3-4-6-19(17)28-23)29-25(30)33-13-15-8-9-16(26)12-18(15)27/h3-12,28H,13H2,1-2H3
InChIKeyIDUSWQQOOBPXAQ-UHFFFAOYSA-N
XLogP6.78
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936439
2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16817107
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936437
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-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4286542
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-[(3,4-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936419
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 16817085

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one (CID 43936442) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one is COc1ccc(C)cc1-n1c(SCc2ccc(Cl)cc2Cl)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is IDUSWQQOOBPXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2S/c1-14-7-10-21(32-2)20(11-14)30-24(31)23-22(17-5-3-4-6-19(17)28-23)29-25(30)33-13-15-8-9-16(26)12-18(15)27/h3-12,28H,13H2,1-2H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one?
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 496.42 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 43936442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).