ethyl 3-[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]butanoate

C26H26BrN3O4S — CID 59767065

IUPACethyl 3-[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]butanoate
SMILESCCOC(=O)CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OC)cc3)N2C1=S
InChIInChI=1S/C26H26BrN3O4S/c1-4-34-22(31)11-14(2)29-25(32)21-13-19-18-12-16(27)7-10-20(18)28-23(19)24(30(21)26(29)35)15-5-8-17(33-3)9-6-15/h5-10,12,14,21,24,28H,4,11,13H2,1-3H3
InChIKeyVNWDXAFZRRYEHM-UHFFFAOYSA-N
MW556.48 g/mol
LogP4.72
Rot. Bonds6

About ethyl 3-[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]butanoate

ethyl 3-[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]butanoate (PubChem CID 59767065) has the molecular formula C26H26BrN3O4S and a molecular weight of 556.48 g/mol. Its IUPAC name is ethyl 3-[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]butanoate.

Molecular Properties

Compound Nameethyl 3-[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]butanoate
PubChem CID59767065
Molecular FormulaC26H26BrN3O4S
Molecular Weight556.48 g/mol
Exact Mass555.08
IUPAC Nameethyl 3-[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]butanoate
SMILESCCOC(=O)CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OC)cc3)N2C1=S
InChIInChI=1S/C26H26BrN3O4S/c1-4-34-22(31)11-14(2)29-25(32)21-13-19-18-12-16(27)7-10-20(18)28-23(19)24(30(21)26(29)35)15-5-8-17(33-3)9-6-15/h5-10,12,14,21,24,28H,4,11,13H2,1-3H3
InChIKeyVNWDXAFZRRYEHM-UHFFFAOYSA-N
XLogP4.72
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 54.72
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 3-[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]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[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]butanoate?
The IUPAC name of ethyl 3-[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]butanoate (CID 59767065) is ethyl 3-[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]butanoate.
What is the SMILES notation for ethyl 3-[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]butanoate?
The canonical SMILES for ethyl 3-[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]butanoate is CCOC(=O)CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OC)cc3)N2C1=S.
What is the InChIKey of ethyl 3-[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]butanoate?
The InChIKey is VNWDXAFZRRYEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4S/c1-4-34-22(31)11-14(2)29-25(32)21-13-19-18-12-16(27)7-10-20(18)28-23(19)24(30(21)26(29)35)15-5-8-17(33-3)9-6-15/h5-10,12,14,21,24,28H,4,11,13H2,1-3H3.
What are the key properties of ethyl 3-[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]butanoate?
ethyl 3-[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]butanoate has a molecular weight of 556.48 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[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]butanoate is sourced from PubChem (CID 59767065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).