2-methyl-4-phenyl-1-benzothiepine-3,5-dione

C17H14O2S — CID 12510063

IUPAC2-methyl-4-phenyl-1-benzothiepine-3,5-dione
SMILESCC1Sc2ccccc2C(=O)C(c2ccccc2)C1=O
InChIInChI=1S/C17H14O2S/c1-11-16(18)15(12-7-3-2-4-8-12)17(19)13-9-5-6-10-14(13)20-11/h2-11,15H,1H3
InChIKeyNIFIRSMPHUJURW-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.72
Rot. Bonds1

About 2-methyl-4-phenyl-1-benzothiepine-3,5-dione

2-methyl-4-phenyl-1-benzothiepine-3,5-dione (PubChem CID 12510063) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-methyl-4-phenyl-1-benzothiepine-3,5-dione.

Molecular Properties

Compound Name2-methyl-4-phenyl-1-benzothiepine-3,5-dione
PubChem CID12510063
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name2-methyl-4-phenyl-1-benzothiepine-3,5-dione
SMILESCC1Sc2ccccc2C(=O)C(c2ccccc2)C1=O
InChIInChI=1S/C17H14O2S/c1-11-16(18)15(12-7-3-2-4-8-12)17(19)13-9-5-6-10-14(13)20-11/h2-11,15H,1H3
InChIKeyNIFIRSMPHUJURW-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-1-benzothiepine-3,5-dione?
The IUPAC name of 2-methyl-4-phenyl-1-benzothiepine-3,5-dione (CID 12510063) is 2-methyl-4-phenyl-1-benzothiepine-3,5-dione.
What is the SMILES notation for 2-methyl-4-phenyl-1-benzothiepine-3,5-dione?
The canonical SMILES for 2-methyl-4-phenyl-1-benzothiepine-3,5-dione is CC1Sc2ccccc2C(=O)C(c2ccccc2)C1=O.
What is the InChIKey of 2-methyl-4-phenyl-1-benzothiepine-3,5-dione?
The InChIKey is NIFIRSMPHUJURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c1-11-16(18)15(12-7-3-2-4-8-12)17(19)13-9-5-6-10-14(13)20-11/h2-11,15H,1H3.
What are the key properties of 2-methyl-4-phenyl-1-benzothiepine-3,5-dione?
2-methyl-4-phenyl-1-benzothiepine-3,5-dione has a molecular weight of 282.36 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-1-benzothiepine-3,5-dione is sourced from PubChem (CID 12510063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).