5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C24H21Cl2N3O2S2 — CID 18849377

IUPAC5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIInChI=1S/C24H21Cl2N3O2S2/c1-28-10-9-18-20(12-28)33-22-21(18)23(30)29(16-5-7-17(31-2)8-6-16)24(27-22)32-13-14-3-4-15(25)11-19(14)26/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyQXSPHYOLGDABTF-UHFFFAOYSA-N
MW518.49 g/mol
LogP6.04
Rot. Bonds5

About 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 18849377) has the molecular formula C24H21Cl2N3O2S2 and a molecular weight of 518.49 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID18849377
Molecular FormulaC24H21Cl2N3O2S2
Molecular Weight518.49 g/mol
Exact Mass517.05
IUPAC Name5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIInChI=1S/C24H21Cl2N3O2S2/c1-28-10-9-18-20(12-28)33-22-21(18)23(30)29(16-5-7-17(31-2)8-6-16)24(27-22)32-13-14-3-4-15(25)11-19(14)26/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyQXSPHYOLGDABTF-UHFFFAOYSA-N
XLogP6.04
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-(4-methoxyphenyl)-11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1392928
4-(4-chlorophenyl)-11-methyl-5-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2020989
N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849367
N-(2,5-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849359
2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 18849358
4-(3-chlorophenyl)-11-methyl-5-(2-phenoxyethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4026547
2-[[2-chloro-5-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2381039
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3127166
7-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849266
4-(3-chlorophenyl)-5-(1,3-dioxolan-2-ylmethylsulfanyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3875737
11-methyl-4-phenyl-5-propylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849328
N-(3-chlorophenyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849341

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 18849377) is 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nc3sc4c(c3c2=O)CCN(C)C4)cc1.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QXSPHYOLGDABTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S2/c1-28-10-9-18-20(12-28)33-22-21(18)23(30)29(16-5-7-17(31-2)8-6-16)24(27-22)32-13-14-3-4-15(25)11-19(14)26/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 518.49 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 18849377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).