(6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one

C31H23NOS2 — CID 138700766

IUPAC(6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one
SMILESCC1(C)c2ccccc2N(c2ccc(/C=C3\Cc4cc5ccsc5cc4C3=O)s2)c2ccccc21
InChIInChI=1S/C31H23NOS2/c1-31(2)24-7-3-5-9-26(24)32(27-10-6-4-8-25(27)31)29-12-11-22(35-29)17-21-16-20-15-19-13-14-34-28(19)18-23(20)30(21)33/h3-15,17-18H,16H2,1-2H3/b21-17+
InChIKeyZRYKDYMHSBPBAD-HEHNFIMWSA-N
MW489.67 g/mol
LogP8.89
Rot. Bonds2

About (6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one

(6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one (PubChem CID 138700766) has the molecular formula C31H23NOS2 and a molecular weight of 489.67 g/mol. Its IUPAC name is (6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one.

Molecular Properties

Compound Name(6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one
PubChem CID138700766
Molecular FormulaC31H23NOS2
Molecular Weight489.67 g/mol
Exact Mass489.12
IUPAC Name(6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one
SMILESCC1(C)c2ccccc2N(c2ccc(/C=C3\Cc4cc5ccsc5cc4C3=O)s2)c2ccccc21
InChIInChI=1S/C31H23NOS2/c1-31(2)24-7-3-5-9-26(24)32(27-10-6-4-8-25(27)31)29-12-11-22(35-29)17-21-16-20-15-19-13-14-34-28(19)18-23(20)30(21)33/h3-15,17-18H,16H2,1-2H3/b21-17+
InChIKeyZRYKDYMHSBPBAD-HEHNFIMWSA-N
XLogP8.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one?
The IUPAC name of (6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one (CID 138700766) is (6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one.
What is the SMILES notation for (6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one?
The canonical SMILES for (6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one is CC1(C)c2ccccc2N(c2ccc(/C=C3\Cc4cc5ccsc5cc4C3=O)s2)c2ccccc21.
What is the InChIKey of (6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one?
The InChIKey is ZRYKDYMHSBPBAD-HEHNFIMWSA-N. The full InChI is InChI=1S/C31H23NOS2/c1-31(2)24-7-3-5-9-26(24)32(27-10-6-4-8-25(27)31)29-12-11-22(35-29)17-21-16-20-15-19-13-14-34-28(19)18-23(20)30(21)33/h3-15,17-18H,16H2,1-2H3/b21-17+.
What are the key properties of (6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one?
(6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one has a molecular weight of 489.67 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[5-(9,9-dimethylacridin-10-yl)thiophen-2-yl]methylidene]-5H-cyclopenta[f][1]benzothiol-7-one is sourced from PubChem (CID 138700766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).