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

C30H12F4O4S3 — CID 59270692

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

3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione (PubChem CID 59270692) has the molecular formula C30H12F4O4S3 and a molecular weight of 608.62 g/mol. Its IUPAC name is 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione.

Molecular Properties

• Compound Name: 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione
• PubChem CID: 59270692
• Molecular Formula: C30H12F4O4S3
• Molecular Weight: 608.62 g/mol
• Exact Mass: 607.98
• IUPAC Name: 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione
• SMILES: O=C1c2c(-c3ccccc3)sc(-c3ccc(-c4sc(-c5ccccc5)c5c4C(=O)C(F)(F)C5=O)s3)c2C(=O)C1(F)F
• InChI: InChI=1S/C30H12F4O4S3/c31-29(32)25(35)17-19(27(29)37)23(40-21(17)13-7-3-1-4-8-13)15-11-12-16(39-15)24-20-18(26(36)30(33,34)28(20)38)22(41-24)14-9-5-2-6-10-14/h1-12H
• InChIKey: KOUYQVVJDGGDJL-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 68.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione?

The IUPAC name of 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione (CID 59270692) is 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione.

What is the SMILES notation for 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione?

The canonical SMILES for 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione is O=C1c2c(-c3ccccc3)sc(-c3ccc(-c4sc(-c5ccccc5)c5c4C(=O)C(F)(F)C5=O)s3)c2C(=O)C1(F)F.

What is the InChIKey of 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione?

The InChIKey is KOUYQVVJDGGDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F4O4S3/c31-29(32)25(35)17-19(27(29)37)23(40-21(17)13-7-3-1-4-8-13)15-11-12-16(39-15)24-20-18(26(36)30(33,34)28(20)38)22(41-24)14-9-5-2-6-10-14/h1-12H.

What are the key properties of 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione?

3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione has a molecular weight of 608.62 g/mol, XLogP of 8.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(5,5-difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 59270692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).