5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H21N3O3S — CID 3832712

IUPAC5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1OC
InChIInChI=1S/C18H21N3O3S/c1-21-8-7-10-13(9-21)25-18-14(10)17(22)19-16(20-18)11-5-4-6-12(23-2)15(11)24-3/h4-6,16,20H,7-9H2,1-3H3,(H,19,22)
InChIKeyYAESTPFYWFHKMJ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.61
Rot. Bonds3

About 5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3832712) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3832712
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1OC
InChIInChI=1S/C18H21N3O3S/c1-21-8-7-10-13(9-21)25-18-14(10)17(22)19-16(20-18)11-5-4-6-12(23-2)15(11)24-3/h4-6,16,20H,7-9H2,1-3H3,(H,19,22)
InChIKeyYAESTPFYWFHKMJ-UHFFFAOYSA-N
XLogP2.61
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3832712) is 5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1OC.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is YAESTPFYWFHKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-21-8-7-10-13(9-21)25-18-14(10)17(22)19-16(20-18)11-5-4-6-12(23-2)15(11)24-3/h4-6,16,20H,7-9H2,1-3H3,(H,19,22).
What are the key properties of 5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 359.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3832712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).