7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C22H18F2N4OS — CID 135630970

IUPAC7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCN(c3ccccc3F)CC2)nc2c(-c3cccc(F)c3)csc12
InChIInChI=1S/C22H18F2N4OS/c23-15-5-3-4-14(12-15)16-13-30-20-19(16)25-22(26-21(20)29)28-10-8-27(9-11-28)18-7-2-1-6-17(18)24/h1-7,12-13H,8-11H2,(H,25,26,29)
InChIKeyMYICXMHAQTZUKV-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.26
Rot. Bonds3

About 7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135630970) has the molecular formula C22H18F2N4OS and a molecular weight of 424.48 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135630970
Molecular FormulaC22H18F2N4OS
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCN(c3ccccc3F)CC2)nc2c(-c3cccc(F)c3)csc12
InChIInChI=1S/C22H18F2N4OS/c23-15-5-3-4-14(12-15)16-13-30-20-19(16)25-22(26-21(20)29)28-10-8-27(9-11-28)18-7-2-1-6-17(18)24/h1-7,12-13H,8-11H2,(H,25,26,29)
InChIKeyMYICXMHAQTZUKV-UHFFFAOYSA-N
XLogP4.26
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135630970) is 7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(N2CCN(c3ccccc3F)CC2)nc2c(-c3cccc(F)c3)csc12.
What is the InChIKey of 7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MYICXMHAQTZUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4OS/c23-15-5-3-4-14(12-15)16-13-30-20-19(16)25-22(26-21(20)29)28-10-8-27(9-11-28)18-7-2-1-6-17(18)24/h1-7,12-13H,8-11H2,(H,25,26,29).
What are the key properties of 7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 424.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135630970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).