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]acetate

C24H22BrN3O4S — CID 59767035

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]acetate
SMILESCCOC(=O)CN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OC)cc3)N2C1=S
InChIInChI=1S/C24H22BrN3O4S/c1-3-32-20(29)12-27-23(30)19-11-17-16-10-14(25)6-9-18(16)26-21(17)22(28(19)24(27)33)13-4-7-15(31-2)8-5-13/h4-10,19,22,26H,3,11-12H2,1-2H3
InChIKeyKWWOJFGJEVHMJY-UHFFFAOYSA-N
MW528.43 g/mol
LogP3.95
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]acetate

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]acetate (PubChem CID 59767035) has the molecular formula C24H22BrN3O4S and a molecular weight of 528.43 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]acetate.

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]acetate
PubChem CID59767035
Molecular FormulaC24H22BrN3O4S
Molecular Weight528.43 g/mol
Exact Mass527.05
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]acetate
SMILESCCOC(=O)CN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OC)cc3)N2C1=S
InChIInChI=1S/C24H22BrN3O4S/c1-3-32-20(29)12-27-23(30)19-11-17-16-10-14(25)6-9-18(16)26-21(17)22(28(19)24(27)33)13-4-7-15(31-2)8-5-13/h4-10,19,22,26H,3,11-12H2,1-2H3
InChIKeyKWWOJFGJEVHMJY-UHFFFAOYSA-N
XLogP3.95
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 53.95
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]acetate 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]acetate?
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]acetate (CID 59767035) 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]acetate.
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]acetate?
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]acetate is CCOC(=O)CN1C(=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]acetate?
The InChIKey is KWWOJFGJEVHMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O4S/c1-3-32-20(29)12-27-23(30)19-11-17-16-10-14(25)6-9-18(16)26-21(17)22(28(19)24(27)33)13-4-7-15(31-2)8-5-13/h4-10,19,22,26H,3,11-12H2,1-2H3.
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]acetate?
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]acetate has a molecular weight of 528.43 g/mol, XLogP of 3.95, 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]acetate is sourced from PubChem (CID 59767035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).