13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C20H19N3O3S — CID 57403925

IUPAC13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOCCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIInChI=1S/C20H19N3O3S/c1-25-12-10-21-16-7-9-22-19-17(16)15-8-11-23(20(24)18(15)27-19)13-3-5-14(26-2)6-4-13/h3-9,11H,10,12H2,1-2H3,(H,21,22)
InChIKeyIJACCFICGPGZPM-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.67
Rot. Bonds6

About 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 57403925) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID57403925
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOCCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12
InChIInChI=1S/C20H19N3O3S/c1-25-12-10-21-16-7-9-22-19-17(16)15-8-11-23(20(24)18(15)27-19)13-3-5-14(26-2)6-4-13/h3-9,11H,10,12H2,1-2H3,(H,21,22)
InChIKeyIJACCFICGPGZPM-UHFFFAOYSA-N
XLogP3.67
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 57403925) is 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COCCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)ccc3c12.
What is the InChIKey of 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is IJACCFICGPGZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-25-12-10-21-16-7-9-22-19-17(16)15-8-11-23(20(24)18(15)27-19)13-3-5-14(26-2)6-4-13/h3-9,11H,10,12H2,1-2H3,(H,21,22).
What are the key properties of 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 381.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methoxyethylamino)-5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 57403925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).