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

C24H21FN4OS2 — CID 2449628

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H21FN4OS2/c25-19-8-4-5-9-20(19)28-10-12-29(13-11-28)21(30)15-32-24-22-18(17-6-2-1-3-7-17)14-31-23(22)26-16-27-24/h1-9,14,16H,10-13,15H2
InChIKeyCLJKYBXNUHZOPC-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.94
Rot. Bonds5

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

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 2449628) has the molecular formula C24H21FN4OS2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID2449628
Molecular FormulaC24H21FN4OS2
Molecular Weight464.59 g/mol
Exact Mass464.11
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H21FN4OS2/c25-19-8-4-5-9-20(19)28-10-12-29(13-11-28)21(30)15-32-24-22-18(17-6-2-1-3-7-17)14-31-23(22)26-16-27-24/h1-9,14,16H,10-13,15H2
InChIKeyCLJKYBXNUHZOPC-UHFFFAOYSA-N
XLogP4.94
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 2449628) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is CLJKYBXNUHZOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4OS2/c25-19-8-4-5-9-20(19)28-10-12-29(13-11-28)21(30)15-32-24-22-18(17-6-2-1-3-7-17)14-31-23(22)26-16-27-24/h1-9,14,16H,10-13,15H2.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 464.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 2449628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).