(2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone

C13H5ClF2OS2 — CID 107475859

IUPAC(2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone
SMILESO=C(c1cc2sccc2s1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H5ClF2OS2/c14-7-4-9(16)8(15)3-6(7)13(17)12-5-11-10(19-12)1-2-18-11/h1-5H
InChIKeyJSOUASKZLZFMJS-UHFFFAOYSA-N
MW314.77 g/mol
LogP5.13
Rot. Bonds2

About (2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone

(2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone (PubChem CID 107475859) has the molecular formula C13H5ClF2OS2 and a molecular weight of 314.77 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone
PubChem CID107475859
Molecular FormulaC13H5ClF2OS2
Molecular Weight314.77 g/mol
Exact Mass313.94
IUPAC Name(2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone
SMILESO=C(c1cc2sccc2s1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H5ClF2OS2/c14-7-4-9(16)8(15)3-6(7)13(17)12-5-11-10(19-12)1-2-18-11/h1-5H
InChIKeyJSOUASKZLZFMJS-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.77
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone
CID 81045877
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 106971859
(2-chloro-4-fluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81115002
2-(4-chlorophenyl)-1-thieno[3,2-b]thiophen-5-ylethanone
CID 80745581
(2-chloro-4,5-difluorophenyl)-(5-chloro-2-fluorophenyl)methanone
CID 107475826
(2-chloro-4,5-difluorophenyl)-(4-chlorophenyl)methanone
CID 107475645
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
CID 80733373
(2-methoxy-3,4-dimethylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone
CID 103435076
1H-pyrrol-2-yl(thieno[3,2-b]thiophen-5-yl)methanone
CID 80733355
(5-fluoro-1-benzofuran-2-yl)-thieno[3,2-b]thiophen-5-ylmethanone
CID 115808833
(2-ethylpyrazol-3-yl)-thieno[3,2-b]thiophen-5-ylmethanone
CID 114972399

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone (CID 107475859) is (2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone is O=C(c1cc2sccc2s1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone?
The InChIKey is JSOUASKZLZFMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF2OS2/c14-7-4-9(16)8(15)3-6(7)13(17)12-5-11-10(19-12)1-2-18-11/h1-5H.
What are the key properties of (2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone?
(2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone has a molecular weight of 314.77 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanone is sourced from PubChem (CID 107475859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).