6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one

C26H26ClN3O3S — CID 142235367

IUPAC6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCC1(Oc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2OC)CCN(C)C1
InChIInChI=1S/C26H26ClN3O3S/c1-4-26(11-12-29(2)15-26)33-21-10-9-19(13-22(21)32-3)30-16-28-20-14-23(34-24(20)25(30)31)17-5-7-18(27)8-6-17/h5-10,13-14,16H,4,11-12,15H2,1-3H3
InChIKeyFOQQUKQPIHTRQX-UHFFFAOYSA-N
MW496.03 g/mol
LogP5.64
Rot. Bonds6

About 6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 142235367) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID142235367
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC Name6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCC1(Oc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2OC)CCN(C)C1
InChIInChI=1S/C26H26ClN3O3S/c1-4-26(11-12-29(2)15-26)33-21-10-9-19(13-22(21)32-3)30-16-28-20-14-23(34-24(20)25(30)31)17-5-7-18(27)8-6-17/h5-10,13-14,16H,4,11-12,15H2,1-3H3
InChIKeyFOQQUKQPIHTRQX-UHFFFAOYSA-N
XLogP5.64
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
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-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980790
3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980879
6-(4-chlorophenyl)-3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 69372914
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
(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
6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 72954268
6-(4-hydroxyphenyl)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 123876762
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
N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide
CID 16718745

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one (CID 142235367) is 6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one is CCC1(Oc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2OC)CCN(C)C1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FOQQUKQPIHTRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-4-26(11-12-29(2)15-26)33-21-10-9-19(13-22(21)32-3)30-16-28-20-14-23(34-24(20)25(30)31)17-5-7-18(27)8-6-17/h5-10,13-14,16H,4,11-12,15H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 496.03 g/mol, XLogP of 5.64, 6 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-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142235367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).