(5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate

C18H14O3S — CID 71325453

IUPAC(5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate
SMILESO=C(OC=C1CCSc2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C18H14O3S/c19-17-14(10-11-22-16-9-5-4-8-15(16)17)12-21-18(20)13-6-2-1-3-7-13/h1-9,12H,10-11H2
InChIKeyCPVWXKWSHQGEDJ-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.11
Rot. Bonds2

About (5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate

(5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate (PubChem CID 71325453) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is (5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate.

Molecular Properties

Compound Name(5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate
PubChem CID71325453
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name(5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate
SMILESO=C(OC=C1CCSc2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C18H14O3S/c19-17-14(10-11-22-16-9-5-4-8-15(16)17)12-21-18(20)13-6-2-1-3-7-13/h1-9,12H,10-11H2
InChIKeyCPVWXKWSHQGEDJ-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate?
The IUPAC name of (5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate (CID 71325453) is (5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate.
What is the SMILES notation for (5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate?
The canonical SMILES for (5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate is O=C(OC=C1CCSc2ccccc2C1=O)c1ccccc1.
What is the InChIKey of (5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate?
The InChIKey is CPVWXKWSHQGEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c19-17-14(10-11-22-16-9-5-4-8-15(16)17)12-21-18(20)13-6-2-1-3-7-13/h1-9,12H,10-11H2.
What are the key properties of (5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate?
(5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate has a molecular weight of 310.37 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2,3-dihydro-1-benzothiepin-4-ylidene)methyl benzoate is sourced from PubChem (CID 71325453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).