6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one

C25H29N3O3S — CID 154556044

IUPAC6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC/C(=C\CO)c1cc2ncn(-c3ccc(OC4CC5CC[C@@H](C4)N5C)cc3)c(=O)c2s1
InChIInChI=1S/C25H29N3O3S/c1-3-16(10-11-29)23-14-22-24(32-23)25(30)28(15-26-22)17-6-8-20(9-7-17)31-21-12-18-4-5-19(13-21)27(18)2/h6-10,14-15,18-19,21,29H,3-5,11-13H2,1-2H3/b16-10+/t18-,19?,21?/m0/s1
InChIKeyCMEXVXNAJNLNHL-JXFGXPLUSA-N
MW451.59 g/mol
LogP4.24
Rot. Bonds6

About 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one

6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 154556044) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID154556044
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC/C(=C\CO)c1cc2ncn(-c3ccc(OC4CC5CC[C@@H](C4)N5C)cc3)c(=O)c2s1
InChIInChI=1S/C25H29N3O3S/c1-3-16(10-11-29)23-14-22-24(32-23)25(30)28(15-26-22)17-6-8-20(9-7-17)31-21-12-18-4-5-19(13-21)27(18)2/h6-10,14-15,18-19,21,29H,3-5,11-13H2,1-2H3/b16-10+/t18-,19?,21?/m0/s1
InChIKeyCMEXVXNAJNLNHL-JXFGXPLUSA-N
XLogP4.24
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde
CID 76627193
3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one
CID 24969505
6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 143525810
6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 24859570
3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one
CID 143525450
3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one
CID 71190960
(1R,5S)-8-methyl-3-phenoxy-8-azabicyclo[3.2.1]octane
CID 21116177
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methylquinazolin-4-one
CID 172752765
3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid
CID 117095179
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
(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
CID 66933157
3-(3-bromo-4-hydroxyphenyl)-6-(2-cyclopropylethynyl)thieno[3,2-d]pyrimidin-4-one
CID 143525829

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one (CID 154556044) is 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one is CC/C(=C\CO)c1cc2ncn(-c3ccc(OC4CC5CC[C@@H](C4)N5C)cc3)c(=O)c2s1.
What is the InChIKey of 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CMEXVXNAJNLNHL-JXFGXPLUSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-3-16(10-11-29)23-14-22-24(32-23)25(30)28(15-26-22)17-6-8-20(9-7-17)31-21-12-18-4-5-19(13-21)27(18)2/h6-10,14-15,18-19,21,29H,3-5,11-13H2,1-2H3/b16-10+/t18-,19?,21?/m0/s1.
What are the key properties of 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one?
6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 451.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 154556044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).