(5R)-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 1109925

IUPAC(5R)-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
SMILESCOc1cc([C@@H]2NC(=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)/t17-/m1/s1
InChIKeyOXRWNDWIIGBRPZ-QGZVFWFLSA-N
MW389.48 g/mol
LogP2.62
Rot. Bonds4

About (5R)-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

(5R)-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 1109925) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is (5R)-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 Name(5R)-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 CID1109925
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name(5R)-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
SMILESCOc1cc([C@@H]2NC(=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)/t17-/m1/s1
InChIKeyOXRWNDWIIGBRPZ-QGZVFWFLSA-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 (5R)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-(3-hydroxy-4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 949207
(5S)-5-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931607
(5R)-5-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931606
(5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 949029
5-(3,5-dibromo-4-hydroxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3816879
(5R)-5-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 747918
(5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1418711
5-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3764473
[4-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 3,4,5-trimethoxybenzoate
CID 3761999
(5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1391329
11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3496588
[4-[(5S)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 3,4,5-trimethoxybenzoate
CID 40878597

Frequently Asked Questions

What is the IUPAC name of (5R)-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 (5R)-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 1109925) is (5R)-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 (5R)-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 (5R)-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([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(OC)c1OC.
What is the InChIKey of (5R)-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-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of (5R)-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?
(5R)-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 (5R)-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 1109925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).