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

C21H21BrN2O3S — CID 27102347

IUPAC(10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCOc1c(Br)cc(/C=C2\CCn3c2nc2sc(C)c(C)c2c3=O)cc1OC
InChIInChI=1S/C21H21BrN2O3S/c1-5-27-18-15(22)9-13(10-16(18)26-4)8-14-6-7-24-19(14)23-20-17(21(24)25)11(2)12(3)28-20/h8-10H,5-7H2,1-4H3/b14-8+
InChIKeyOWJSSWSJPAYWFF-RIYZIHGNSA-N
MW461.38 g/mol
LogP5.19
Rot. Bonds4

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

(10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 27102347) has the molecular formula C21H21BrN2O3S and a molecular weight of 461.38 g/mol. Its IUPAC name is (10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID27102347
Molecular FormulaC21H21BrN2O3S
Molecular Weight461.38 g/mol
Exact Mass460.05
IUPAC Name(10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCOc1c(Br)cc(/C=C2\CCn3c2nc2sc(C)c(C)c2c3=O)cc1OC
InChIInChI=1S/C21H21BrN2O3S/c1-5-27-18-15(22)9-13(10-16(18)26-4)8-14-6-7-24-19(14)23-20-17(21(24)25)11(2)12(3)28-20/h8-10H,5-7H2,1-4H3/b14-8+
InChIKeyOWJSSWSJPAYWFF-RIYZIHGNSA-N
XLogP5.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 27102347) is (10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for (10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CCOc1c(Br)cc(/C=C2\CCn3c2nc2sc(C)c(C)c2c3=O)cc1OC.
What is the InChIKey of (10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is OWJSSWSJPAYWFF-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H21BrN2O3S/c1-5-27-18-15(22)9-13(10-16(18)26-4)8-14-6-7-24-19(14)23-20-17(21(24)25)11(2)12(3)28-20/h8-10H,5-7H2,1-4H3/b14-8+.
What are the key properties of (10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 461.38 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 27102347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).