5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione

C15H5F2IO2S3 — CID 59270689

IUPAC5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2c(-c3cccs3)sc(-c3ccc(I)s3)c2C(=O)C1(F)F
InChIInChI=1S/C15H5F2IO2S3/c16-15(17)13(19)9-10(14(15)20)12(7-3-4-8(18)22-7)23-11(9)6-2-1-5-21-6/h1-5H
InChIKeyHQRPXONEWZZBGL-UHFFFAOYSA-N
MW478.30 g/mol
LogP5.82
Rot. Bonds2

About 5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione

5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione (PubChem CID 59270689) has the molecular formula C15H5F2IO2S3 and a molecular weight of 478.30 g/mol. Its IUPAC name is 5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione
PubChem CID59270689
Molecular FormulaC15H5F2IO2S3
Molecular Weight478.30 g/mol
Exact Mass477.85
IUPAC Name5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2c(-c3cccs3)sc(-c3ccc(I)s3)c2C(=O)C1(F)F
InChIInChI=1S/C15H5F2IO2S3/c16-15(17)13(19)9-10(14(15)20)12(7-3-4-8(18)22-7)23-11(9)6-2-1-5-21-6/h1-5H
InChIKeyHQRPXONEWZZBGL-UHFFFAOYSA-N
XLogP5.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.30
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione (CID 59270689) is 5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione is O=C1c2c(-c3cccs3)sc(-c3ccc(I)s3)c2C(=O)C1(F)F.
What is the InChIKey of 5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione?
The InChIKey is HQRPXONEWZZBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F2IO2S3/c16-15(17)13(19)9-10(14(15)20)12(7-3-4-8(18)22-7)23-11(9)6-2-1-5-21-6/h1-5H.
What are the key properties of 5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione?
5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione has a molecular weight of 478.30 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-(5-iodothiophen-2-yl)-1-thiophen-2-ylcyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).