1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione

C19H10F2O4S3 — CID 59270690

IUPAC1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione
SMILESCC(=O)c1ccc(-c2sc(-c3ccc(C(C)=O)s3)c3c2C(=O)C(F)(F)C3=O)s1
InChIInChI=1S/C19H10F2O4S3/c1-7(22)9-3-5-11(26-9)15-13-14(18(25)19(20,21)17(13)24)16(28-15)12-6-4-10(27-12)8(2)23/h3-6H,1-2H3
InChIKeyVWYBQEQAABDRNF-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.62
Rot. Bonds4

About 1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione

1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione (PubChem CID 59270690) has the molecular formula C19H10F2O4S3 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione
PubChem CID59270690
Molecular FormulaC19H10F2O4S3
Molecular Weight436.48 g/mol
Exact Mass435.97
IUPAC Name1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione
SMILESCC(=O)c1ccc(-c2sc(-c3ccc(C(C)=O)s3)c3c2C(=O)C(F)(F)C3=O)s1
InChIInChI=1S/C19H10F2O4S3/c1-7(22)9-3-5-11(26-9)15-13-14(18(25)19(20,21)17(13)24)16(28-15)12-6-4-10(27-12)8(2)23/h3-6H,1-2H3
InChIKeyVWYBQEQAABDRNF-UHFFFAOYSA-N
XLogP5.62
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione (CID 59270690) is 1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione is CC(=O)c1ccc(-c2sc(-c3ccc(C(C)=O)s3)c3c2C(=O)C(F)(F)C3=O)s1.
What is the InChIKey of 1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The InChIKey is VWYBQEQAABDRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F2O4S3/c1-7(22)9-3-5-11(26-9)15-13-14(18(25)19(20,21)17(13)24)16(28-15)12-6-4-10(27-12)8(2)23/h3-6H,1-2H3.
What are the key properties of 1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione has a molecular weight of 436.48 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-acetylthiophen-2-yl)-5,5-difluorocyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).