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

C23H20ClN3O3S — CID 72954268

IUPAC6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1N1CCC(O)C1
InChIInChI=1S/C23H20ClN3O3S/c1-30-20-10-16(6-7-19(20)26-9-8-17(28)12-26)27-13-25-18-11-21(31-22(18)23(27)29)14-2-4-15(24)5-3-14/h2-7,10-11,13,17,28H,8-9,12H2,1H3
InChIKeyJOAYEJZDGOLEDZ-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.35
Rot. Bonds4

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

6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 72954268) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID72954268
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1N1CCC(O)C1
InChIInChI=1S/C23H20ClN3O3S/c1-30-20-10-16(6-7-19(20)26-9-8-17(28)12-26)27-13-25-18-11-21(31-22(18)23(27)29)14-2-4-15(24)5-3-14/h2-7,10-11,13,17,28H,8-9,12H2,1H3
InChIKeyJOAYEJZDGOLEDZ-UHFFFAOYSA-N
XLogP4.35
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] 2-amino-3-methylbutanoate
CID 46871658
6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one
CID 58851842
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-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 69372914
(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
2-(4-chlorophenyl)-6-[3-methoxy-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]thieno[2,3-c]pyridin-7-one
CID 24803742
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-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
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-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718702
6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 142235367

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one (CID 72954268) is 6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1N1CCC(O)C1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JOAYEJZDGOLEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-30-20-10-16(6-7-19(20)26-9-8-17(28)12-26)27-13-25-18-11-21(31-22(18)23(27)29)14-2-4-15(24)5-3-14/h2-7,10-11,13,17,28H,8-9,12H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 453.95 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[4-(3-hydroxypyrrolidin-1-yl)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 72954268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).