4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C28H30BrN3O3S — CID 59767068

IUPAC4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOCCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1
InChIInChI=1S/C28H30BrN3O3S/c1-34-13-14-35-20-10-7-17(8-11-20)26-25-22(21-15-18(29)9-12-23(21)30-25)16-24-27(33)31(28(36)32(24)26)19-5-3-2-4-6-19/h7-12,15,19,24,26,30H,2-6,13-14,16H2,1H3
InChIKeyHYLQJDBTOCJZCU-UHFFFAOYSA-N
MW568.54 g/mol
LogP5.73
Rot. Bonds6

About 4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 59767068) has the molecular formula C28H30BrN3O3S and a molecular weight of 568.54 g/mol. Its IUPAC name is 4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

Compound Name4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID59767068
Molecular FormulaC28H30BrN3O3S
Molecular Weight568.54 g/mol
Exact Mass567.12
IUPAC Name4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOCCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1
InChIInChI=1S/C28H30BrN3O3S/c1-34-13-14-35-20-10-7-17(8-11-20)26-25-22(21-15-18(29)9-12-23(21)30-25)16-24-27(33)31(28(36)32(24)26)19-5-3-2-4-6-19/h7-12,15,19,24,26,30H,2-6,13-14,16H2,1H3
InChIKeyHYLQJDBTOCJZCU-UHFFFAOYSA-N
XLogP5.73
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The IUPAC name of 4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 59767068) is 4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.
What is the SMILES notation for 4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The canonical SMILES for 4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is COCCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1.
What is the InChIKey of 4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The InChIKey is HYLQJDBTOCJZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O3S/c1-34-13-14-35-20-10-7-17(8-11-20)26-25-22(21-15-18(29)9-12-23(21)30-25)16-24-27(33)31(28(36)32(24)26)19-5-3-2-4-6-19/h7-12,15,19,24,26,30H,2-6,13-14,16H2,1H3.
What are the key properties of 4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 568.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-13-cyclohexyl-10-[4-(2-methoxyethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 59767068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).