4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile

C26H20ClN7O2S — CID 137228752

IUPAC4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile
SMILESCOC1C2=C(CCc3sc(-c4ccccc4N)c(C#N)c32)Nc2c(/N=N/c3ccc(Cl)cc3)c(=O)[nH]n21
InChIInChI=1S/C26H20ClN7O2S/c1-36-26-21-18(10-11-19-20(21)16(12-28)23(37-19)15-4-2-3-5-17(15)29)30-24-22(25(35)33-34(24)26)32-31-14-8-6-13(27)7-9-14/h2-9,26,30H,10-11,29H2,1H3,(H,33,35)/b32-31+
InChIKeyVEORGWBTJGCQJU-QNEJGDQOSA-N
MW530.01 g/mol
LogP6.36
Rot. Bonds4

About 4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile

4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile (PubChem CID 137228752) has the molecular formula C26H20ClN7O2S and a molecular weight of 530.01 g/mol. Its IUPAC name is 4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile
PubChem CID137228752
Molecular FormulaC26H20ClN7O2S
Molecular Weight530.01 g/mol
Exact Mass529.11
IUPAC Name4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile
SMILESCOC1C2=C(CCc3sc(-c4ccccc4N)c(C#N)c32)Nc2c(/N=N/c3ccc(Cl)cc3)c(=O)[nH]n21
InChIInChI=1S/C26H20ClN7O2S/c1-36-26-21-18(10-11-19-20(21)16(12-28)23(37-19)15-4-2-3-5-17(15)29)30-24-22(25(35)33-34(24)26)32-31-14-8-6-13(27)7-9-14/h2-9,26,30H,10-11,29H2,1H3,(H,33,35)/b32-31+
InChIKeyVEORGWBTJGCQJU-QNEJGDQOSA-N
XLogP6.36
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.01
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile?
The IUPAC name of 4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile (CID 137228752) is 4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile.
What is the SMILES notation for 4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile?
The canonical SMILES for 4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile is COC1C2=C(CCc3sc(-c4ccccc4N)c(C#N)c32)Nc2c(/N=N/c3ccc(Cl)cc3)c(=O)[nH]n21.
What is the InChIKey of 4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile?
The InChIKey is VEORGWBTJGCQJU-QNEJGDQOSA-N. The full InChI is InChI=1S/C26H20ClN7O2S/c1-36-26-21-18(10-11-19-20(21)16(12-28)23(37-19)15-4-2-3-5-17(15)29)30-24-22(25(35)33-34(24)26)32-31-14-8-6-13(27)7-9-14/h2-9,26,30H,10-11,29H2,1H3,(H,33,35)/b32-31+.
What are the key properties of 4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile?
4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile has a molecular weight of 530.01 g/mol, XLogP of 6.36, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile is sourced from PubChem (CID 137228752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).