10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

C26H20ClN3OS — CID 59767076

IUPAC10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESCc1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=S
InChIInChI=1S/C26H20ClN3OS/c1-15-7-2-5-12-21(15)30-25(31)22-14-19-18-10-3-4-11-20(18)28-23(19)24(29(22)26(30)32)16-8-6-9-17(27)13-16/h2-13,22,24,28H,14H2,1H3
InChIKeyWJOIELBHJXLPSG-UHFFFAOYSA-N
MW457.99 g/mol
LogP5.78
Rot. Bonds2

About 10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (PubChem CID 59767076) has the molecular formula C26H20ClN3OS and a molecular weight of 457.99 g/mol. Its IUPAC name is 10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.

Molecular Properties

Compound Name10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
PubChem CID59767076
Molecular FormulaC26H20ClN3OS
Molecular Weight457.99 g/mol
Exact Mass457.10
IUPAC Name10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESCc1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=S
InChIInChI=1S/C26H20ClN3OS/c1-15-7-2-5-12-21(15)30-25(31)22-14-19-18-10-3-4-11-20(18)28-23(19)24(29(22)26(30)32)16-8-6-9-17(27)13-16/h2-13,22,24,28H,14H2,1H3
InChIKeyWJOIELBHJXLPSG-UHFFFAOYSA-N
XLogP5.78
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.99
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The IUPAC name of 10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (CID 59767076) is 10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.
What is the SMILES notation for 10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The canonical SMILES for 10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is Cc1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=S.
What is the InChIKey of 10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The InChIKey is WJOIELBHJXLPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3OS/c1-15-7-2-5-12-21(15)30-25(31)22-14-19-18-10-3-4-11-20(18)28-23(19)24(29(22)26(30)32)16-8-6-9-17(27)13-16/h2-13,22,24,28H,14H2,1H3.
What are the key properties of 10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one has a molecular weight of 457.99 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chlorophenyl)-13-(2-methylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is sourced from PubChem (CID 59767076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).