1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C26H20FN3OS2 — CID 2243115

IUPAC1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C)n1-c1ccccc1F
InChIInChI=1S/C26H20FN3OS2/c1-16-12-19(17(2)30(16)22-11-7-6-10-21(22)27)23(31)14-33-26-24-20(18-8-4-3-5-9-18)13-32-25(24)28-15-29-26/h3-13,15H,14H2,1-2H3
InChIKeyFVFLQDXQYWZPFG-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.88
Rot. Bonds6

About 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 2243115) has the molecular formula C26H20FN3OS2 and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID2243115
Molecular FormulaC26H20FN3OS2
Molecular Weight473.60 g/mol
Exact Mass473.10
IUPAC Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C)n1-c1ccccc1F
InChIInChI=1S/C26H20FN3OS2/c1-16-12-19(17(2)30(16)22-11-7-6-10-21(22)27)23(31)14-33-26-24-20(18-8-4-3-5-9-18)13-32-25(24)28-15-29-26/h3-13,15H,14H2,1-2H3
InChIKeyFVFLQDXQYWZPFG-UHFFFAOYSA-N
XLogP6.88
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 2243115) is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1cc(C(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C)n1-c1ccccc1F.
What is the InChIKey of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is FVFLQDXQYWZPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3OS2/c1-16-12-19(17(2)30(16)22-11-7-6-10-21(22)27)23(31)14-33-26-24-20(18-8-4-3-5-9-18)13-32-25(24)28-15-29-26/h3-13,15H,14H2,1-2H3.
What are the key properties of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 473.60 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 2243115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).