6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one

C25H23ClN2O3S — CID 16718702

IUPAC6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)(O)COc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1C1CC1
InChIInChI=1S/C25H23ClN2O3S/c1-25(2,30)13-31-21-10-9-18(11-19(21)15-3-4-15)28-14-27-20-12-22(32-23(20)24(28)29)16-5-7-17(26)8-6-16/h5-12,14-15,30H,3-4,13H2,1-2H3
InChIKeyYHIBCJFHVWZGJO-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.79
Rot. Bonds6

About 6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 16718702) has the molecular formula C25H23ClN2O3S and a molecular weight of 466.99 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID16718702
Molecular FormulaC25H23ClN2O3S
Molecular Weight466.99 g/mol
Exact Mass466.11
IUPAC Name6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)(O)COc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1C1CC1
InChIInChI=1S/C25H23ClN2O3S/c1-25(2,30)13-31-21-10-9-18(11-19(21)15-3-4-15)28-14-27-20-12-22(32-23(20)24(28)29)16-5-7-17(26)8-6-16/h5-12,14-15,30H,3-4,13H2,1-2H3
InChIKeyYHIBCJFHVWZGJO-UHFFFAOYSA-N
XLogP5.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-chlorophenyl)-3-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-one
CID 16718646
3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
1-O-tert-butyl 4-O-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] butanedioate
CID 161264826
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
6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718705
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-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]triazin-4-one
CID 25022526
6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 72954268
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-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
(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-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one (CID 16718702) is 6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one is CC(C)(O)COc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1C1CC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YHIBCJFHVWZGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3S/c1-25(2,30)13-31-21-10-9-18(11-19(21)15-3-4-15)28-14-27-20-12-22(32-23(20)24(28)29)16-5-7-17(26)8-6-16/h5-12,14-15,30H,3-4,13H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 466.99 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 16718702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).