(13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

C19H19N3O3S — CID 95138133

IUPAC(13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESC=CCc1cc([C@H]2CC(=O)NCc3nc4sccn4c32)cc(OC)c1O
InChIInChI=1S/C19H19N3O3S/c1-3-4-11-7-12(8-15(25-2)18(11)24)13-9-16(23)20-10-14-17(13)22-5-6-26-19(22)21-14/h3,5-8,13,24H,1,4,9-10H2,2H3,(H,20,23)/t13-/m1/s1
InChIKeyDGDWDJKFMIZKSG-CYBMUJFWSA-N
MW369.45 g/mol
LogP2.99
Rot. Bonds4

About (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

(13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (PubChem CID 95138133) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one.

Molecular Properties

Compound Name(13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
PubChem CID95138133
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
SMILESC=CCc1cc([C@H]2CC(=O)NCc3nc4sccn4c32)cc(OC)c1O
InChIInChI=1S/C19H19N3O3S/c1-3-4-11-7-12(8-15(25-2)18(11)24)13-9-16(23)20-10-14-17(13)22-5-6-26-19(22)21-14/h3,5-8,13,24H,1,4,9-10H2,2H3,(H,20,23)/t13-/m1/s1
InChIKeyDGDWDJKFMIZKSG-CYBMUJFWSA-N
XLogP2.99
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-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

(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95121544
13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 50971489
(13S)-13-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95119616
(13R)-13-[3-(2-methylphenyl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95136086
(13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95149219
(14R)-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95123035
(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95132771
14-(4-methoxy-3-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50970285
(14S)-14-(3-ethenylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95130328
4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528795
propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843493
14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50960349

Frequently Asked Questions

What is the IUPAC name of (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The IUPAC name of (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one (CID 95138133) is (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one.
What is the SMILES notation for (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The canonical SMILES for (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is C=CCc1cc([C@H]2CC(=O)NCc3nc4sccn4c32)cc(OC)c1O.
What is the InChIKey of (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
The InChIKey is DGDWDJKFMIZKSG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-4-11-7-12(8-15(25-2)18(11)24)13-9-16(23)20-10-14-17(13)22-5-6-26-19(22)21-14/h3,5-8,13,24H,1,4,9-10H2,2H3,(H,20,23)/t13-/m1/s1.
What are the key properties of (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one?
(13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one has a molecular weight of 369.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one is sourced from PubChem (CID 95138133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).