ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate

C25H24BrN3O4S — CID 59767046

IUPACethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OC)cc3)N2C1=S
InChIInChI=1S/C25H24BrN3O4S/c1-4-33-24(31)13(2)28-23(30)20-12-18-17-11-15(26)7-10-19(17)27-21(18)22(29(20)25(28)34)14-5-8-16(32-3)9-6-14/h5-11,13,20,22,27H,4,12H2,1-3H3
InChIKeyGPENIQQYRUWXHA-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.33
Rot. Bonds5

About ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate

ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate (PubChem CID 59767046) has the molecular formula C25H24BrN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate
PubChem CID59767046
Molecular FormulaC25H24BrN3O4S
Molecular Weight542.46 g/mol
Exact Mass541.07
IUPAC Nameethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OC)cc3)N2C1=S
InChIInChI=1S/C25H24BrN3O4S/c1-4-33-24(31)13(2)28-23(30)20-12-18-17-11-15(26)7-10-19(17)27-21(18)22(29(20)25(28)34)14-5-8-16(32-3)9-6-14/h5-11,13,20,22,27H,4,12H2,1-3H3
InChIKeyGPENIQQYRUWXHA-UHFFFAOYSA-N
XLogP4.33
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate?
The IUPAC name of ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate (CID 59767046) is ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate?
The canonical SMILES for ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate is CCOC(=O)C(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OC)cc3)N2C1=S.
What is the InChIKey of ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate?
The InChIKey is GPENIQQYRUWXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4S/c1-4-33-24(31)13(2)28-23(30)20-12-18-17-11-15(26)7-10-19(17)27-21(18)22(29(20)25(28)34)14-5-8-16(32-3)9-6-14/h5-11,13,20,22,27H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate?
ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate has a molecular weight of 542.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]propanoate is sourced from PubChem (CID 59767046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).