4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C14H11ClFNOS2 — CID 1488892

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H11ClFNOS2/c15-11-2-1-3-12(16)10(11)8-17-5-7-20-14-9(13(17)18)4-6-19-14/h1-4,6H,5,7-8H2
InChIKeyGIDKCQUCTRGKTQ-UHFFFAOYSA-N
MW327.83 g/mol
LogP4.29
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 1488892) has the molecular formula C14H11ClFNOS2 and a molecular weight of 327.83 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID1488892
Molecular FormulaC14H11ClFNOS2
Molecular Weight327.83 g/mol
Exact Mass327.00
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESO=C1c2ccsc2SCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C14H11ClFNOS2/c15-11-2-1-3-12(16)10(11)8-17-5-7-20-14-9(13(17)18)4-6-19-14/h1-4,6H,5,7-8H2
InChIKeyGIDKCQUCTRGKTQ-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 1488892) is 4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is O=C1c2ccsc2SCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is GIDKCQUCTRGKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNOS2/c15-11-2-1-3-12(16)10(11)8-17-5-7-20-14-9(13(17)18)4-6-19-14/h1-4,6H,5,7-8H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 327.83 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 1488892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).