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

C19H21N3O2S2 — CID 664592

IUPAC5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
InChIInChI=1S/C19H21N3O2S2/c1-21-9-8-14-15(12-21)26-17-16(14)18(23)22(13-6-4-3-5-7-13)19(20-17)25-11-10-24-2/h3-7H,8-12H2,1-2H3
InChIKeyYUJAPHPTNZQHTO-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.17
Rot. Bonds5

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

5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 664592) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID664592
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
InChIInChI=1S/C19H21N3O2S2/c1-21-9-8-14-15(12-21)26-17-16(14)18(23)22(13-6-4-3-5-7-13)19(20-17)25-11-10-24-2/h3-7H,8-12H2,1-2H3
InChIKeyYUJAPHPTNZQHTO-UHFFFAOYSA-N
XLogP3.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 664592) is 5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3.
What is the InChIKey of 5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is YUJAPHPTNZQHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-21-9-8-14-15(12-21)26-17-16(14)18(23)22(13-6-4-3-5-7-13)19(20-17)25-11-10-24-2/h3-7H,8-12H2,1-2H3.
What are the key properties of 5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 387.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfanyl)-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 664592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).