(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

C17H19N3O3S — CID 949207

IUPAC(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
SMILESCOc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1O
InChIInChI=1S/C17H19N3O3S/c1-20-6-5-10-13(8-20)24-17-14(10)16(22)18-15(19-17)9-3-4-12(23-2)11(21)7-9/h3-4,7,15,19,21H,5-6,8H2,1-2H3,(H,18,22)/t15-/m0/s1
InChIKeyGRTQBOXVWYRXQP-HNNXBMFYSA-N
MW345.42 g/mol
LogP2.30
Rot. Bonds2

About (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

(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 (PubChem CID 949207) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID949207
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(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
SMILESCOc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1O
InChIInChI=1S/C17H19N3O3S/c1-20-6-5-10-13(8-20)24-17-14(10)16(22)18-15(19-17)9-3-4-12(23-2)11(21)7-9/h3-4,7,15,19,21H,5-6,8H2,1-2H3,(H,18,22)/t15-/m0/s1
InChIKeyGRTQBOXVWYRXQP-HNNXBMFYSA-N
XLogP2.30
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1O.
What is the InChIKey of (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?
The InChIKey is GRTQBOXVWYRXQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-20-6-5-10-13(8-20)24-17-14(10)16(22)18-15(19-17)9-3-4-12(23-2)11(21)7-9/h3-4,7,15,19,21H,5-6,8H2,1-2H3,(H,18,22)/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 345.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 949207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).