3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one

C23H28FN3O3S — CID 24969418

IUPAC3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)C(O)Cc1cc2ncn(-c3ccc(OCCN4CCCC4)c(F)c3)c(=O)c2s1
InChIInChI=1S/C23H28FN3O3S/c1-15(2)20(28)13-17-12-19-22(31-17)23(29)27(14-25-19)16-5-6-21(18(24)11-16)30-10-9-26-7-3-4-8-26/h5-6,11-12,14-15,20,28H,3-4,7-10,13H2,1-2H3
InChIKeyTWJDBWPCLCQMNY-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.62
Rot. Bonds8

About 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one

3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 24969418) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID24969418
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Name3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)C(O)Cc1cc2ncn(-c3ccc(OCCN4CCCC4)c(F)c3)c(=O)c2s1
InChIInChI=1S/C23H28FN3O3S/c1-15(2)20(28)13-17-12-19-22(31-17)23(29)27(14-25-19)16-5-6-21(18(24)11-16)30-10-9-26-7-3-4-8-26/h5-6,11-12,14-15,20,28H,3-4,7-10,13H2,1-2H3
InChIKeyTWJDBWPCLCQMNY-UHFFFAOYSA-N
XLogP3.62
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 58980842
6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 162211527
3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 142235321
6-(4-hydroxyphenyl)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 123876762
6-(4-hydroxyphenyl)-3-[3-methoxy-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 71007305
1-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 66694962
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 69375156
[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-phenylmethanol
CID 23553272
6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696522
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 67391372
N-[[(5S)-3-[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 101338166

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one (CID 24969418) is 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one is CC(C)C(O)Cc1cc2ncn(-c3ccc(OCCN4CCCC4)c(F)c3)c(=O)c2s1.
What is the InChIKey of 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is TWJDBWPCLCQMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-15(2)20(28)13-17-12-19-22(31-17)23(29)27(14-25-19)16-5-6-21(18(24)11-16)30-10-9-26-7-3-4-8-26/h5-6,11-12,14-15,20,28H,3-4,7-10,13H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one?
3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 445.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24969418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).