5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H19F3N4OS2 — CID 2117138

IUPAC5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2scc(-c3cccs3)c12
InChIInChI=1S/C22H19F3N4OS2/c23-22(24,25)14-3-1-4-15(11-14)29-8-6-28(7-9-29)12-18-26-20(30)19-16(13-32-21(19)27-18)17-5-2-10-31-17/h1-5,10-11,13H,6-9,12H2,(H,26,27,30)
InChIKeyVFXHJTNBZDQAQH-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.05
Rot. Bonds4

About 5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2117138) has the molecular formula C22H19F3N4OS2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2117138
Molecular FormulaC22H19F3N4OS2
Molecular Weight476.55 g/mol
Exact Mass476.10
IUPAC Name5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2scc(-c3cccs3)c12
InChIInChI=1S/C22H19F3N4OS2/c23-22(24,25)14-3-1-4-15(11-14)29-8-6-28(7-9-29)12-18-26-20(30)19-16(13-32-21(19)27-18)17-5-2-10-31-17/h1-5,10-11,13H,6-9,12H2,(H,26,27,30)
InChIKeyVFXHJTNBZDQAQH-UHFFFAOYSA-N
XLogP5.05
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2089429
2-thiophen-2-yl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 46807557
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135569887
2-[[4-[2-(4-fluorobenzoyl)benzoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42945594
2-[[4-[3-(furan-2-yl)propanoyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 17468828
N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 55575653
2-[[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26007017
5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839429
5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017887
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081

Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 2117138) is 5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2scc(-c3cccs3)c12.
What is the InChIKey of 5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VFXHJTNBZDQAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4OS2/c23-22(24,25)14-3-1-4-15(11-14)29-8-6-28(7-9-29)12-18-26-20(30)19-16(13-32-21(19)27-18)17-5-2-10-31-17/h1-5,10-11,13H,6-9,12H2,(H,26,27,30).
What are the key properties of 5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 476.55 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2117138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).