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

C20H13FN2OS2 — CID 1169587

IUPAC1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)c1ccc(F)cc1
InChIInChI=1S/C20H13FN2OS2/c21-15-8-6-14(7-9-15)17(24)11-26-20-18-16(13-4-2-1-3-5-13)10-25-19(18)22-12-23-20/h1-10,12H,11H2
InChIKeyUVQMDVBACPIQCX-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.47
Rot. Bonds5

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

1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1169587) has the molecular formula C20H13FN2OS2 and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1169587
Molecular FormulaC20H13FN2OS2
Molecular Weight380.47 g/mol
Exact Mass380.05
IUPAC Name1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)c1ccc(F)cc1
InChIInChI=1S/C20H13FN2OS2/c21-15-8-6-14(7-9-15)17(24)11-26-20-18-16(13-4-2-1-3-5-13)10-25-19(18)22-12-23-20/h1-10,12H,11H2
InChIKeyUVQMDVBACPIQCX-UHFFFAOYSA-N
XLogP5.47
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 1169587) is 1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is O=C(CSc1ncnc2scc(-c3ccccc3)c12)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is UVQMDVBACPIQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2OS2/c21-15-8-6-14(7-9-15)17(24)11-26-20-18-16(13-4-2-1-3-5-13)10-25-19(18)22-12-23-20/h1-10,12H,11H2.
What are the key properties of 1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 380.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1169587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).