3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one

C22H13ClFN3OS — CID 38865784

IUPAC3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1ccc(Cl)c2cccnc12
InChIInChI=1S/C22H13ClFN3OS/c23-18-8-5-14(20-16(18)2-1-9-25-20)10-27-12-26-21-19(22(27)28)17(11-29-21)13-3-6-15(24)7-4-13/h1-9,11-12H,10H2
InChIKeyKUEQMTWAYCDYMU-UHFFFAOYSA-N
MW421.88 g/mol
LogP5.51
Rot. Bonds3

About 3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one

3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 38865784) has the molecular formula C22H13ClFN3OS and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID38865784
Molecular FormulaC22H13ClFN3OS
Molecular Weight421.88 g/mol
Exact Mass421.05
IUPAC Name3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1ccc(Cl)c2cccnc12
InChIInChI=1S/C22H13ClFN3OS/c23-18-8-5-14(20-16(18)2-1-9-25-20)10-27-12-26-21-19(22(27)28)17(11-29-21)13-3-6-15(24)7-4-13/h1-9,11-12H,10H2
InChIKeyKUEQMTWAYCDYMU-UHFFFAOYSA-N
XLogP5.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629258
5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 16590943
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2792202
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7674391
5-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 2792360
5-(4-fluorophenyl)-3-(2-hydroxy-3-naphthalen-1-yloxypropyl)thieno[2,3-d]pyrimidin-4-one
CID 24562517
N-ethyl-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 18195144
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
N-(3-chloro-4-methylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 29110315

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one (CID 38865784) is 3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1ccc(Cl)c2cccnc12.
What is the InChIKey of 3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KUEQMTWAYCDYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3OS/c23-18-8-5-14(20-16(18)2-1-9-25-20)10-27-12-26-21-19(22(27)28)17(11-29-21)13-3-6-15(24)7-4-13/h1-9,11-12H,10H2.
What are the key properties of 3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one?
3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 421.88 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloroquinolin-8-yl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 38865784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).