10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C25H21BrN2O3S — CID 3947747

IUPAC10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCOc1c(Br)cc(C=C2CCn3c2nc2scc(-c4ccccc4)c2c3=O)cc1OC
InChIInChI=1S/C25H21BrN2O3S/c1-3-31-22-19(26)12-15(13-20(22)30-2)11-17-9-10-28-23(17)27-24-21(25(28)29)18(14-32-24)16-7-5-4-6-8-16/h4-8,11-14H,3,9-10H2,1-2H3
InChIKeyMYGNNBMXMOBMDM-UHFFFAOYSA-N
MW509.43 g/mol
LogP6.24
Rot. Bonds5

About 10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 3947747) has the molecular formula C25H21BrN2O3S and a molecular weight of 509.43 g/mol. Its IUPAC name is 10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID3947747
Molecular FormulaC25H21BrN2O3S
Molecular Weight509.43 g/mol
Exact Mass508.05
IUPAC Name10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCOc1c(Br)cc(C=C2CCn3c2nc2scc(-c4ccccc4)c2c3=O)cc1OC
InChIInChI=1S/C25H21BrN2O3S/c1-3-31-22-19(26)12-15(13-20(22)30-2)11-17-9-10-28-23(17)27-24-21(25(28)29)18(14-32-24)16-7-5-4-6-8-16/h4-8,11-14H,3,9-10H2,1-2H3
InChIKeyMYGNNBMXMOBMDM-UHFFFAOYSA-N
XLogP6.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 3947747) is 10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CCOc1c(Br)cc(C=C2CCn3c2nc2scc(-c4ccccc4)c2c3=O)cc1OC.
What is the InChIKey of 10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is MYGNNBMXMOBMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3S/c1-3-31-22-19(26)12-15(13-20(22)30-2)11-17-9-10-28-23(17)27-24-21(25(28)29)18(14-32-24)16-7-5-4-6-8-16/h4-8,11-14H,3,9-10H2,1-2H3.
What are the key properties of 10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 509.43 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 3947747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).