4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one

C22H20FN5O2S — CID 25265031

IUPAC4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one
SMILESO=C1CN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)CCN1c1ccccc1
InChIInChI=1S/C22H20FN5O2S/c23-15-5-4-6-16(13-15)24-21-20-18(9-12-31(20)30)25-22(26-21)27-10-11-28(19(29)14-27)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,24,25,26)
InChIKeyVSUUWKUHCHTAKE-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.88
Rot. Bonds4

About 4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one

4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one (PubChem CID 25265031) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one
PubChem CID25265031
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one
SMILESO=C1CN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)CCN1c1ccccc1
InChIInChI=1S/C22H20FN5O2S/c23-15-5-4-6-16(13-15)24-21-20-18(9-12-31(20)30)25-22(26-21)27-10-11-28(19(29)14-27)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,24,25,26)
InChIKeyVSUUWKUHCHTAKE-UHFFFAOYSA-N
XLogP2.88
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one?
The IUPAC name of 4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one (CID 25265031) is 4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one.
What is the SMILES notation for 4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one?
The canonical SMILES for 4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one is O=C1CN(c2nc3c(c(Nc4cccc(F)c4)n2)S(=O)CC3)CCN1c1ccccc1.
What is the InChIKey of 4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one?
The InChIKey is VSUUWKUHCHTAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c23-15-5-4-6-16(13-15)24-21-20-18(9-12-31(20)30)25-22(26-21)27-10-11-28(19(29)14-27)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,24,25,26).
What are the key properties of 4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one?
4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one has a molecular weight of 437.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-1-phenylpiperazin-2-one is sourced from PubChem (CID 25265031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).