6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one

C24H24ClN3O3S — CID 58980805

IUPAC6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCCN(C)C
InChIInChI=1S/C24H24ClN3O3S/c1-27(2)11-4-12-31-20-10-9-18(13-21(20)30-3)28-15-26-19-14-22(32-23(19)24(28)29)16-5-7-17(25)8-6-16/h5-10,13-15H,4,11-12H2,1-3H3
InChIKeyZYIJYEBJRJFIAM-UHFFFAOYSA-N
MW469.99 g/mol
LogP5.11
Rot. Bonds8

About 6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 58980805) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID58980805
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC Name6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCCN(C)C
InChIInChI=1S/C24H24ClN3O3S/c1-27(2)11-4-12-31-20-10-9-18(13-21(20)30-3)28-15-26-19-14-22(32-23(19)24(28)29)16-5-7-17(25)8-6-16/h5-10,13-15H,4,11-12H2,1-3H3
InChIKeyZYIJYEBJRJFIAM-UHFFFAOYSA-N
XLogP5.11
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980879
3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea
CID 16718744
N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide
CID 16718745
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
6-(4-chlorophenyl)-3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 69372914
6-(4-chlorophenyl)-3-[4-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980790
6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 142235367
3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid
CID 58858098
3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980887
6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]naphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696521
(2S,4R)-2-[[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69374499

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one (CID 58980805) is 6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCCN(C)C.
What is the InChIKey of 6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZYIJYEBJRJFIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-27(2)11-4-12-31-20-10-9-18(13-21(20)30-3)28-15-26-19-14-22(32-23(19)24(28)29)16-5-7-17(25)8-6-16/h5-10,13-15H,4,11-12H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 469.99 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58980805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).