5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione

C27H14F2O2S3 — CID 59270695

IUPAC5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2c(-c3ccc(-c4ccccc4)s3)sc(-c3ccc(-c4ccccc4)s3)c2C(=O)C1(F)F
InChIInChI=1S/C27H14F2O2S3/c28-27(29)25(30)21-22(26(27)31)24(20-14-12-18(33-20)16-9-5-2-6-10-16)34-23(21)19-13-11-17(32-19)15-7-3-1-4-8-15/h1-14H
InChIKeyUNZRUYLBXKOMAT-UHFFFAOYSA-N
MW504.60 g/mol
LogP8.55
Rot. Bonds4

About 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione

5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione (PubChem CID 59270695) has the molecular formula C27H14F2O2S3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione
PubChem CID59270695
Molecular FormulaC27H14F2O2S3
Molecular Weight504.60 g/mol
Exact Mass504.01
IUPAC Name5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione
SMILESO=C1c2c(-c3ccc(-c4ccccc4)s3)sc(-c3ccc(-c4ccccc4)s3)c2C(=O)C1(F)F
InChIInChI=1S/C27H14F2O2S3/c28-27(29)25(30)21-22(26(27)31)24(20-14-12-18(33-20)16-9-5-2-6-10-16)34-23(21)19-13-11-17(32-19)15-7-3-1-4-8-15/h1-14H
InChIKeyUNZRUYLBXKOMAT-UHFFFAOYSA-N
XLogP8.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione (CID 59270695) is 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione is O=C1c2c(-c3ccc(-c4ccccc4)s3)sc(-c3ccc(-c4ccccc4)s3)c2C(=O)C1(F)F.
What is the InChIKey of 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione?
The InChIKey is UNZRUYLBXKOMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F2O2S3/c28-27(29)25(30)21-22(26(27)31)24(20-14-12-18(33-20)16-9-5-2-6-10-16)34-23(21)19-13-11-17(32-19)15-7-3-1-4-8-15/h1-14H.
What are the key properties of 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione?
5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione has a molecular weight of 504.60 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1,3-bis(5-phenylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).