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

C17H19N3O2S — CID 902447

IUPAC(5R)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1ccccc1[C@@H]1NC(=O)c2c(sc3c2CCN(C)C3)N1
InChIInChI=1S/C17H19N3O2S/c1-20-8-7-11-13(9-20)23-17-14(11)16(21)18-15(19-17)10-5-3-4-6-12(10)22-2/h3-6,15,19H,7-9H2,1-2H3,(H,18,21)/t15-/m1/s1
InChIKeyLMVGVVADKVLPKC-OAHLLOKOSA-N
MW329.43 g/mol
LogP2.60
Rot. Bonds2

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

(5R)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 902447) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (5R)-5-(2-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(5R)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID902447
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(5R)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1ccccc1[C@@H]1NC(=O)c2c(sc3c2CCN(C)C3)N1
InChIInChI=1S/C17H19N3O2S/c1-20-8-7-11-13(9-20)23-17-14(11)16(21)18-15(19-17)10-5-3-4-6-12(10)22-2/h3-6,15,19H,7-9H2,1-2H3,(H,18,21)/t15-/m1/s1
InChIKeyLMVGVVADKVLPKC-OAHLLOKOSA-N
XLogP2.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-5-(2-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 (5R)-5-(2-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 (5R)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 902447) is (5R)-5-(2-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 (5R)-5-(2-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 (5R)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1ccccc1[C@@H]1NC(=O)c2c(sc3c2CCN(C)C3)N1.
What is the InChIKey of (5R)-5-(2-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 LMVGVVADKVLPKC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-20-8-7-11-13(9-20)23-17-14(11)16(21)18-15(19-17)10-5-3-4-6-12(10)22-2/h3-6,15,19H,7-9H2,1-2H3,(H,18,21)/t15-/m1/s1.
What are the key properties of (5R)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-5-(2-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 329.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-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 902447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).