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

C19H23N3O4S — CID 2868497

IUPAC11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(OC)c1OC
InChIInChI=1S/C19H23N3O4S/c1-22-6-5-11-14(9-22)27-19-15(11)18(23)20-17(21-19)10-7-12(24-2)16(26-4)13(8-10)25-3/h7-8,17,21H,5-6,9H2,1-4H3,(H,20,23)
InChIKeyOXRWNDWIIGBRPZ-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.62
Rot. Bonds4

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

11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 2868497) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID2868497
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(OC)c1OC
InChIInChI=1S/C19H23N3O4S/c1-22-6-5-11-14(9-22)27-19-15(11)18(23)20-17(21-19)10-7-12(24-2)16(26-4)13(8-10)25-3/h7-8,17,21H,5-6,9H2,1-4H3,(H,20,23)
InChIKeyOXRWNDWIIGBRPZ-UHFFFAOYSA-N
XLogP2.62
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 2868497) is 11-methyl-5-(3,4,5-trimethoxyphenyl)-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 11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(OC)c1OC.
What is the InChIKey of 11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is OXRWNDWIIGBRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-22-6-5-11-14(9-22)27-19-15(11)18(23)20-17(21-19)10-7-12(24-2)16(26-4)13(8-10)25-3/h7-8,17,21H,5-6,9H2,1-4H3,(H,20,23).
What are the key properties of 11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 389.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 2868497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).