6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one

C22H20ClN3OS — CID 59239866

IUPAC6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCNCc1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1
InChIInChI=1S/C22H20ClN3OS/c1-24-13-16-4-2-15(3-5-16)10-11-26-14-25-19-12-20(28-21(19)22(26)27)17-6-8-18(23)9-7-17/h2-9,12,14,24H,10-11,13H2,1H3
InChIKeyWCGYWEXAEIFWNX-UHFFFAOYSA-N
MW409.94 g/mol
LogP4.74
Rot. Bonds6

About 6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 59239866) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID59239866
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCNCc1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1
InChIInChI=1S/C22H20ClN3OS/c1-24-13-16-4-2-15(3-5-16)10-11-26-14-25-19-12-20(28-21(19)22(26)27)17-6-8-18(23)9-7-17/h2-9,12,14,24H,10-11,13H2,1H3
InChIKeyWCGYWEXAEIFWNX-UHFFFAOYSA-N
XLogP4.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-2-(methylamino)acetamide
CID 67360653
N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylacetamide
CID 11949664
1-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-1,3,3-trimethylurea
CID 59239849
N-[[4-[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]ethyl]phenyl]methyl]-N-methylcyclopropanecarboxamide
CID 59239829
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-methylacetamide
CID 7803603
6-(4-chlorophenyl)-3-[2-[4-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one
CID 59239852
methyl 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 17403488
2-[[2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]-N-methylacetamide
CID 8626032
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(1R)-1-cyclopropylethyl]acetamide
CID 8626048
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-pentylacetamide
CID 8626062
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7803606
6-(4-chlorophenyl)-3-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 24786069

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one (CID 59239866) is 6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one is CNCc1ccc(CCn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WCGYWEXAEIFWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-24-13-16-4-2-15(3-5-16)10-11-26-14-25-19-12-20(28-21(19)22(26)27)17-6-8-18(23)9-7-17/h2-9,12,14,24H,10-11,13H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 409.94 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[2-[4-(methylaminomethyl)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 59239866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).