1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone

C9H7BrF3NO3S2 — CID 168889404

IUPAC1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCS(=O)(=O)c2cc(Br)sc2C1)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3S2/c10-7-3-6-5(18-7)4-14(1-2-19(6,16)17)8(15)9(11,12)13/h3H,1-2,4H2
InChIKeyLMGFOHLQUYJEGF-UHFFFAOYSA-N
MW378.19 g/mol
LogP2.19
Rot. Bonds

About 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone

1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone (PubChem CID 168889404) has the molecular formula C9H7BrF3NO3S2 and a molecular weight of 378.19 g/mol. Its IUPAC name is 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone
PubChem CID168889404
Molecular FormulaC9H7BrF3NO3S2
Molecular Weight378.19 g/mol
Exact Mass376.90
IUPAC Name1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCS(=O)(=O)c2cc(Br)sc2C1)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3S2/c10-7-3-6-5(18-7)4-14(1-2-19(6,16)17)8(15)9(11,12)13/h3H,1-2,4H2
InChIKeyLMGFOHLQUYJEGF-UHFFFAOYSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone (CID 168889404) is 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone is O=C(N1CCS(=O)(=O)c2cc(Br)sc2C1)C(F)(F)F.
What is the InChIKey of 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is LMGFOHLQUYJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3S2/c10-7-3-6-5(18-7)4-14(1-2-19(6,16)17)8(15)9(11,12)13/h3H,1-2,4H2.
What are the key properties of 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone?
1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 378.19 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 168889404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).