5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one

C18H15ClFN3O2S — CID 137360204

IUPAC5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3ccc(F)c(Cl)c3)c2c1=O)N1CCCC1
InChIInChI=1S/C18H15ClFN3O2S/c19-13-7-11(3-4-14(13)20)12-9-26-17-16(12)18(25)23(10-21-17)8-15(24)22-5-1-2-6-22/h3-4,7,9-10H,1-2,5-6,8H2
InChIKeySEZMSEQPHSWODI-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.54
Rot. Bonds3

About 5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one

5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 137360204) has the molecular formula C18H15ClFN3O2S and a molecular weight of 391.86 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID137360204
Molecular FormulaC18H15ClFN3O2S
Molecular Weight391.86 g/mol
Exact Mass391.06
IUPAC Name5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2scc(-c3ccc(F)c(Cl)c3)c2c1=O)N1CCCC1
InChIInChI=1S/C18H15ClFN3O2S/c19-13-7-11(3-4-14(13)20)12-9-26-17-16(12)18(25)23(10-21-17)8-15(24)22-5-1-2-6-22/h3-4,7,9-10H,1-2,5-6,8H2
InChIKeySEZMSEQPHSWODI-UHFFFAOYSA-N
XLogP3.54
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-chloro-4-fluorophenyl)-3-(2-cyclopentyl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 147986003
5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129234766
5-[4-(dimethylamino)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129219154
5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 129227368
5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129236081
5-(4-fluorophenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 18195142
5-(4-chlorophenyl)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129234758
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
5-(4-fluorophenyl)-3-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 25353270
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40859825
2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899617
3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227151

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one (CID 137360204) is 5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2scc(-c3ccc(F)c(Cl)c3)c2c1=O)N1CCCC1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SEZMSEQPHSWODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2S/c19-13-7-11(3-4-14(13)20)12-9-26-17-16(12)18(25)23(10-21-17)8-15(24)22-5-1-2-6-22/h3-4,7,9-10H,1-2,5-6,8H2.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one?
5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 391.86 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137360204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).