5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one

C20H17ClF3N3O2S — CID 137360167

IUPAC5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCC(C(=O)N1CCCC1)n1cnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O
InChIInChI=1S/C20H17ClF3N3O2S/c1-11(18(28)26-6-2-3-7-26)27-10-25-17-16(19(27)29)13(9-30-17)12-4-5-15(21)14(8-12)20(22,23)24/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyPMMBXLOXDGICPQ-UHFFFAOYSA-N
MW455.89 g/mol
LogP4.98
Rot. Bonds3

About 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one

5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 137360167) has the molecular formula C20H17ClF3N3O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID137360167
Molecular FormulaC20H17ClF3N3O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC Name5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCC(C(=O)N1CCCC1)n1cnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O
InChIInChI=1S/C20H17ClF3N3O2S/c1-11(18(28)26-6-2-3-7-26)27-10-25-17-16(19(27)29)13(9-30-17)12-4-5-15(21)14(8-12)20(22,23)24/h4-5,8-11H,2-3,6-7H2,1H3
InChIKeyPMMBXLOXDGICPQ-UHFFFAOYSA-N
XLogP4.98
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 137360167) is 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one is CC(C(=O)N1CCCC1)n1cnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PMMBXLOXDGICPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2S/c1-11(18(28)26-6-2-3-7-26)27-10-25-17-16(19(27)29)13(9-30-17)12-4-5-15(21)14(8-12)20(22,23)24/h4-5,8-11H,2-3,6-7H2,1H3.
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one?
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 455.89 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137360167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).