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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Related Compounds

2-[(5-pyrrolo[2,3-b]pyridin-1-yltellurophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 158298928
8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 175780838
pyrrolo[2,3-d]pyrimidine-7-sulfonamide
CID 122648312
(5E)-5-[(5-pyrrolo[2,3-b]pyridin-1-ylthiophen-2-yl)methylidene]cyclopenta[b]thiophene-4,6-dione
CID 166703958
8-chloro-6-pyrrolo[2,3-d]pyrimidin-7-ylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 118598850
ethane;7-methylpyrrolo[2,3-d]pyrimidine
CID 155705341
5-[[5-(10,10-dimethylbenzo[b][1,4]benzazagermin-5-yl)tellurophen-2-yl]methylidene]cyclopenta[c]thiophene-4,6-dione;5-[[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)tellurophen-2-yl]methylidene]cyclopenta[c]thiophene-4,6-dione;5-[(5-spiro[acridine-9,1'-cyclohexane]-10-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione;5-[(5-spiro[acridine-9,1'-cyclopentane]-10-yltellurophen-2-yl)methylidene]cyclopenta[c]thiophene-4,6-dione
CID 161138634
3,3-dimethyl-6-pyrrolo[2,3-d]pyrimidin-7-yl-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 118598959
7-ethylpyrrolo[2,3-d]pyrimidine
CID 69299985
8-(2-fluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 175774512
methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 175841453
2-[(5-spiro[acridine-9,1'-cyclohexane]-10-yltellurophen-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 155620779

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).