6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one

C21H21NO2S — CID 171145474

IUPAC6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCOc1cc2c3c(c1)C(=Cc1ccc(C)s1)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C21H21NO2S/c1-12-11-21(3,4)22-19-16(12)8-14(24-5)9-17(19)18(20(22)23)10-15-7-6-13(2)25-15/h6-11H,1-5H3
InChIKeyARGCHPDAPWSGCZ-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.15
Rot. Bonds2

About 6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one

6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (PubChem CID 171145474) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.

Molecular Properties

Compound Name6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
PubChem CID171145474
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCOc1cc2c3c(c1)C(=Cc1ccc(C)s1)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C21H21NO2S/c1-12-11-21(3,4)22-19-16(12)8-14(24-5)9-17(19)18(20(22)23)10-15-7-6-13(2)25-15/h6-11H,1-5H3
InChIKeyARGCHPDAPWSGCZ-UHFFFAOYSA-N
XLogP5.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The IUPAC name of 6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (CID 171145474) is 6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.
What is the SMILES notation for 6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The canonical SMILES for 6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is COc1cc2c3c(c1)C(=Cc1ccc(C)s1)C(=O)N3C(C)(C)C=C2C.
What is the InChIKey of 6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The InChIKey is ARGCHPDAPWSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-12-11-21(3,4)22-19-16(12)8-14(24-5)9-17(19)18(20(22)23)10-15-7-6-13(2)25-15/h6-11H,1-5H3.
What are the key properties of 6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one has a molecular weight of 351.47 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is sourced from PubChem (CID 171145474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).