7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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

C25H22ClN5O2S2 — CID 3965730

IUPAC7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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
SMILESCN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCCOc4ccccc4)n32)C1
InChIInChI=1S/C25H22ClN5O2S2/c1-29-11-10-19-20(15-29)35-23-21(19)22(32)30(17-7-5-6-16(26)14-17)24-27-28-25(31(23)24)34-13-12-33-18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3
InChIKeyWCGZTROYAGRPDT-UHFFFAOYSA-N
MW524.07 g/mol
LogP4.91
Rot. Bonds6

About 7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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 3965730) has the molecular formula C25H22ClN5O2S2 and a molecular weight of 524.07 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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 CID3965730
Molecular FormulaC25H22ClN5O2S2
Molecular Weight524.07 g/mol
Exact Mass523.09
IUPAC Name7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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
SMILESCN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCCOc4ccccc4)n32)C1
InChIInChI=1S/C25H22ClN5O2S2/c1-29-11-10-19-20(15-29)35-23-21(19)22(32)30(17-7-5-6-16(26)14-17)24-27-28-25(31(23)24)34-13-12-33-18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3
InChIKeyWCGZTROYAGRPDT-UHFFFAOYSA-N
XLogP4.91
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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 3965730) is 7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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 CN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCCOc4ccccc4)n32)C1.
What is the InChIKey of 7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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 WCGZTROYAGRPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S2/c1-29-11-10-19-20(15-29)35-23-21(19)22(32)30(17-7-5-6-16(26)14-17)24-27-28-25(31(23)24)34-13-12-33-18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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 524.07 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-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 3965730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).