4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C14H12FNOS2 — CID 1487603

IUPAC4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1Cc1cccc(F)c1
InChIInChI=1S/C14H12FNOS2/c15-11-3-1-2-10(8-11)9-16-5-7-19-14-12(13(16)17)4-6-18-14/h1-4,6,8H,5,7,9H2
InChIKeyITFPCNFXUICCDR-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.64
Rot. Bonds2

About 4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 1487603) has the molecular formula C14H12FNOS2 and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID1487603
Molecular FormulaC14H12FNOS2
Molecular Weight293.39 g/mol
Exact Mass293.03
IUPAC Name4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1Cc1cccc(F)c1
InChIInChI=1S/C14H12FNOS2/c15-11-3-1-2-10(8-11)9-16-5-7-19-14-12(13(16)17)4-6-18-14/h1-4,6,8H,5,7,9H2
InChIKeyITFPCNFXUICCDR-UHFFFAOYSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 1487603) is 4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is O=C1c2ccsc2SCCN1Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is ITFPCNFXUICCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNOS2/c15-11-3-1-2-10(8-11)9-16-5-7-19-14-12(13(16)17)4-6-18-14/h1-4,6,8H,5,7,9H2.
What are the key properties of 4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 293.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 1487603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).