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

C27H23ClN6O3S — CID 137228778

IUPACethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1C1=C(CC2)Nc2c(/N=N/c3ccc(Cl)cc3)c(=O)[nH]n2C1c1ccccc1
InChIInChI=1S/C27H23ClN6O3S/c1-2-37-27(36)21-20-18(38-24(21)29)13-12-17-19(20)23(14-6-4-3-5-7-14)34-25(30-17)22(26(35)33-34)32-31-16-10-8-15(28)9-11-16/h3-11,23,30H,2,12-13,29H2,1H3,(H,33,35)/b32-31+
InChIKeyHYMDNUHZLBIVDA-QNEJGDQOSA-N
MW547.04 g/mol
LogP6.44
Rot. Bonds5

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

ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate (PubChem CID 137228778) has the molecular formula C27H23ClN6O3S and a molecular weight of 547.04 g/mol. Its IUPAC name is ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate
PubChem CID137228778
Molecular FormulaC27H23ClN6O3S
Molecular Weight547.04 g/mol
Exact Mass546.12
IUPAC Nameethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1C1=C(CC2)Nc2c(/N=N/c3ccc(Cl)cc3)c(=O)[nH]n2C1c1ccccc1
InChIInChI=1S/C27H23ClN6O3S/c1-2-37-27(36)21-20-18(38-24(21)29)13-12-17-19(20)23(14-6-4-3-5-7-14)34-25(30-17)22(26(35)33-34)32-31-16-10-8-15(28)9-11-16/h3-11,23,30H,2,12-13,29H2,1H3,(H,33,35)/b32-31+
InChIKeyHYMDNUHZLBIVDA-QNEJGDQOSA-N
XLogP6.44
TPSA126.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.04
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate with MolForge

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Related Compounds

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
N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide
CID 137228663
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 167938602
ethyl 2-amino-6-[3-(4-chlorophenyl)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 22464823
ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 136845221
ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate
CID 137234501
ethyl 2-[2-(2-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4167150
ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135885335
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 139226195

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate?
The IUPAC name of ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate (CID 137228778) is ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate is CCOC(=O)c1c(N)sc2c1C1=C(CC2)Nc2c(/N=N/c3ccc(Cl)cc3)c(=O)[nH]n2C1c1ccccc1.
What is the InChIKey of ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate?
The InChIKey is HYMDNUHZLBIVDA-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H23ClN6O3S/c1-2-37-27(36)21-20-18(38-24(21)29)13-12-17-19(20)23(14-6-4-3-5-7-14)34-25(30-17)22(26(35)33-34)32-31-16-10-8-15(28)9-11-16/h3-11,23,30H,2,12-13,29H2,1H3,(H,33,35)/b32-31+.
What are the key properties of ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate?
ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate has a molecular weight of 547.04 g/mol, XLogP of 6.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate is sourced from PubChem (CID 137228778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).