7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C20H20ClN5O2S2 — CID 2025472

IUPAC7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCOCCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CN(C)CC4
InChIInChI=1S/C20H20ClN5O2S2/c1-24-8-7-14-15(11-24)30-18-16(14)17(27)25(13-5-3-12(21)4-6-13)19-22-23-20(26(18)19)29-10-9-28-2/h3-6H,7-11H2,1-2H3
InChIKeyHLRFUWUKOJGBBA-UHFFFAOYSA-N
MW462.00 g/mol
LogP3.47
Rot. Bonds5

About 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 2025472) has the molecular formula C20H20ClN5O2S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID2025472
Molecular FormulaC20H20ClN5O2S2
Molecular Weight462.00 g/mol
Exact Mass461.07
IUPAC Name7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCOCCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CN(C)CC4
InChIInChI=1S/C20H20ClN5O2S2/c1-24-8-7-14-15(11-24)30-18-16(14)17(27)25(13-5-3-12(21)4-6-13)19-22-23-20(26(18)19)29-10-9-28-2/h3-6H,7-11H2,1-2H3
InChIKeyHLRFUWUKOJGBBA-UHFFFAOYSA-N
XLogP3.47
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-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 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 2025472) is 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is COCCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CN(C)CC4.
What is the InChIKey of 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is HLRFUWUKOJGBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S2/c1-24-8-7-14-15(11-24)30-18-16(14)17(27)25(13-5-3-12(21)4-6-13)19-22-23-20(26(18)19)29-10-9-28-2/h3-6H,7-11H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 462.00 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 2025472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).