12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

C25H20ClN3O2S — CID 11691176

IUPAC12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCc1ccc(Cl)c(Oc2nc3c(c(C)nc4sc(C)c(C)c43)c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C25H20ClN3O2S/c1-13-10-11-18(26)19(12-13)31-25-28-22-20-14(2)16(4)32-23(20)27-15(3)21(22)24(30)29(25)17-8-6-5-7-9-17/h5-12H,1-4H3
InChIKeySKRNEVWTPSUMAK-UHFFFAOYSA-N
MW461.97 g/mol
LogP6.67
Rot. Bonds3

About 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (PubChem CID 11691176) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.

Molecular Properties

Compound Name12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
PubChem CID11691176
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCc1ccc(Cl)c(Oc2nc3c(c(C)nc4sc(C)c(C)c43)c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C25H20ClN3O2S/c1-13-10-11-18(26)19(12-13)31-25-28-22-20-14(2)16(4)32-23(20)27-15(3)21(22)24(30)29(25)17-8-6-5-7-9-17/h5-12H,1-4H3
InChIKeySKRNEVWTPSUMAK-UHFFFAOYSA-N
XLogP6.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one with MolForge

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Related Compounds

3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 11532006
12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 102318917
12-(3-fluorophenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 11697702
11-(4-chlorophenyl)-12-(dipropylamino)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 102318916
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 21380515
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2459761
4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 102428147
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 7452853
8-methyl-5-phenyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
CID 45375892
5-benzyl-2-(4-methylphenoxy)-3-phenylpyrimidin-4-one
CID 102458548
1-benzyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15994737

Frequently Asked Questions

What is the IUPAC name of 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The IUPAC name of 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (CID 11691176) is 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.
What is the SMILES notation for 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The canonical SMILES for 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is Cc1ccc(Cl)c(Oc2nc3c(c(C)nc4sc(C)c(C)c43)c(=O)n2-c2ccccc2)c1.
What is the InChIKey of 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The InChIKey is SKRNEVWTPSUMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c1-13-10-11-18(26)19(12-13)31-25-28-22-20-14(2)16(4)32-23(20)27-15(3)21(22)24(30)29(25)17-8-6-5-7-9-17/h5-12H,1-4H3.
What are the key properties of 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one has a molecular weight of 461.97 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is sourced from PubChem (CID 11691176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).