4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C14H11NO2S2 — CID 1479777

IUPAC4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C(c1ccccc1)N1CCSc2sccc2C1=O
InChIInChI=1S/C14H11NO2S2/c16-12(10-4-2-1-3-5-10)15-7-9-19-14-11(13(15)17)6-8-18-14/h1-6,8H,7,9H2
InChIKeyHIDVSNSFUZYINN-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.14
Rot. Bonds1

About 4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 1479777) has the molecular formula C14H11NO2S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID1479777
Molecular FormulaC14H11NO2S2
Molecular Weight289.38 g/mol
Exact Mass289.02
IUPAC Name4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C(c1ccccc1)N1CCSc2sccc2C1=O
InChIInChI=1S/C14H11NO2S2/c16-12(10-4-2-1-3-5-10)15-7-9-19-14-11(13(15)17)6-8-18-14/h1-6,8H,7,9H2
InChIKeyHIDVSNSFUZYINN-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 1479777) is 4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is O=C(c1ccccc1)N1CCSc2sccc2C1=O.
What is the InChIKey of 4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is HIDVSNSFUZYINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S2/c16-12(10-4-2-1-3-5-10)15-7-9-19-14-11(13(15)17)6-8-18-14/h1-6,8H,7,9H2.
What are the key properties of 4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 289.38 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 1479777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).