3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one

C23H24O3S — CID 72696951

IUPAC3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one
SMILESCc1cc(C)c2c(c1)CC(c1ccccc1)C1=C(C(=O)CC1(C)C)S2(=O)=O
InChIInChI=1S/C23H24O3S/c1-14-10-15(2)21-17(11-14)12-18(16-8-6-5-7-9-16)20-22(27(21,25)26)19(24)13-23(20,3)4/h5-11,18H,12-13H2,1-4H3
InChIKeyYDGSOGLUXLELAY-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.67
Rot. Bonds1

About 3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one

3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one (PubChem CID 72696951) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one.

Molecular Properties

Compound Name3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one
PubChem CID72696951
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one
SMILESCc1cc(C)c2c(c1)CC(c1ccccc1)C1=C(C(=O)CC1(C)C)S2(=O)=O
InChIInChI=1S/C23H24O3S/c1-14-10-15(2)21-17(11-14)12-18(16-8-6-5-7-9-16)20-22(27(21,25)26)19(24)13-23(20,3)4/h5-11,18H,12-13H2,1-4H3
InChIKeyYDGSOGLUXLELAY-UHFFFAOYSA-N
XLogP4.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one?
The IUPAC name of 3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one (CID 72696951) is 3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one.
What is the SMILES notation for 3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one?
The canonical SMILES for 3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one is Cc1cc(C)c2c(c1)CC(c1ccccc1)C1=C(C(=O)CC1(C)C)S2(=O)=O.
What is the InChIKey of 3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one?
The InChIKey is YDGSOGLUXLELAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3S/c1-14-10-15(2)21-17(11-14)12-18(16-8-6-5-7-9-16)20-22(27(21,25)26)19(24)13-23(20,3)4/h5-11,18H,12-13H2,1-4H3.
What are the key properties of 3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one?
3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one has a molecular weight of 380.51 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,9-tetramethyl-10,10-dioxo-4-phenyl-4,5-dihydro-2H-cyclopenta[b][1]benzothiepin-1-one is sourced from PubChem (CID 72696951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).