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

C31H18F2O4S3 — CID 59270697

IUPAC1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione
SMILESCC(=O)c1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(C(C)=O)cc5)s4)c4c3C(=O)C(F)(F)C4=O)s2)cc1
InChIInChI=1S/C31H18F2O4S3/c1-15(34)17-3-7-19(8-4-17)21-11-13-23(38-21)27-25-26(30(37)31(32,33)29(25)36)28(40-27)24-14-12-22(39-24)20-9-5-18(6-10-20)16(2)35/h3-14H,1-2H3
InChIKeyBMHLBQLGGVZWCY-UHFFFAOYSA-N
MW588.68 g/mol
LogP8.96
Rot. Bonds6

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

1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione (PubChem CID 59270697) has the molecular formula C31H18F2O4S3 and a molecular weight of 588.68 g/mol. Its IUPAC name is 1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione
PubChem CID59270697
Molecular FormulaC31H18F2O4S3
Molecular Weight588.68 g/mol
Exact Mass588.03
IUPAC Name1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione
SMILESCC(=O)c1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(C(C)=O)cc5)s4)c4c3C(=O)C(F)(F)C4=O)s2)cc1
InChIInChI=1S/C31H18F2O4S3/c1-15(34)17-3-7-19(8-4-17)21-11-13-23(38-21)27-25-26(30(37)31(32,33)29(25)36)28(40-27)24-14-12-22(39-24)20-9-5-18(6-10-20)16(2)35/h3-14H,1-2H3
InChIKeyBMHLBQLGGVZWCY-UHFFFAOYSA-N
XLogP8.96
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 58.96
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-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione (CID 59270697) is 1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione is CC(=O)c1ccc(-c2ccc(-c3sc(-c4ccc(-c5ccc(C(C)=O)cc5)s4)c4c3C(=O)C(F)(F)C4=O)s2)cc1.
What is the InChIKey of 1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
The InChIKey is BMHLBQLGGVZWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F2O4S3/c1-15(34)17-3-7-19(8-4-17)21-11-13-23(38-21)27-25-26(30(37)31(32,33)29(25)36)28(40-27)24-14-12-22(39-24)20-9-5-18(6-10-20)16(2)35/h3-14H,1-2H3.
What are the key properties of 1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione?
1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione has a molecular weight of 588.68 g/mol, XLogP of 8.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).