5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione

C18H9N3O2STe — CID 157423757

IUPAC5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione
SMILESO=C1C(=Cc2ccc(-n3ccc4cncnc43)[te]2)C(=O)c2cscc21
InChIInChI=1S/C18H9N3O2STe/c22-16-12(17(23)14-8-24-7-13(14)16)5-11-1-2-15(25-11)21-4-3-10-6-19-9-20-18(10)21/h1-9H
InChIKeyBKZLITGYQHRDQB-UHFFFAOYSA-N
MW458.96 g/mol
LogP3.00
Rot. Bonds2

About 5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione

5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione (PubChem CID 157423757) has the molecular formula C18H9N3O2STe and a molecular weight of 458.96 g/mol. Its IUPAC name is 5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione.

Molecular Properties

Compound Name5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione
PubChem CID157423757
Molecular FormulaC18H9N3O2STe
Molecular Weight458.96 g/mol
Exact Mass460.95
IUPAC Name5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione
SMILESO=C1C(=Cc2ccc(-n3ccc4cncnc43)[te]2)C(=O)c2cscc21
InChIInChI=1S/C18H9N3O2STe/c22-16-12(17(23)14-8-24-7-13(14)16)5-11-1-2-15(25-11)21-4-3-10-6-19-9-20-18(10)21/h1-9H
InChIKeyBKZLITGYQHRDQB-UHFFFAOYSA-N
XLogP3.00
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
The IUPAC name of 5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione (CID 157423757) is 5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione.
What is the SMILES notation for 5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
The canonical SMILES for 5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione is O=C1C(=Cc2ccc(-n3ccc4cncnc43)[te]2)C(=O)c2cscc21.
What is the InChIKey of 5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
The InChIKey is BKZLITGYQHRDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3O2STe/c22-16-12(17(23)14-8-24-7-13(14)16)5-11-1-2-15(25-11)21-4-3-10-6-19-9-20-18(10)21/h1-9H.
What are the key properties of 5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione?
5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione has a molecular weight of 458.96 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-pyrrolo[2,3-d]pyrimidin-7-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione is sourced from PubChem (CID 157423757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).