[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate

C20H21N3O3S — CID 154618056

IUPAC[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIInChI=1S/C20H21N3O3S/c1-2-4-17(24)26-15-6-3-5-14(13-15)19-21-16-7-12-27-18(16)20(22-19)23-8-10-25-11-9-23/h3,5-7,12-13H,2,4,8-11H2,1H3
InChIKeyPEMOTUNBHQLIPU-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.90
Rot. Bonds5

About [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate

[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate (PubChem CID 154618056) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate.

Molecular Properties

Compound Name[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate
PubChem CID154618056
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIInChI=1S/C20H21N3O3S/c1-2-4-17(24)26-15-6-3-5-14(13-15)19-21-16-7-12-27-18(16)20(22-19)23-8-10-25-11-9-23/h3,5-7,12-13H,2,4,8-11H2,1H3
InChIKeyPEMOTUNBHQLIPU-UHFFFAOYSA-N
XLogP3.90
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] decanoate
CID 154618039
4-[2-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 154618052
ethyl carbonochloridate;ethyl [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate;3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
CID 158923662
bis[2-ethyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] carbonate
CID 163206677
1-(6-amino-3-pyridinyl)-2-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]ethanone
CID 157355095
2-phenyl-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidine
CID 3793347
1-(6-amino-3-pyridinyl)-2-[3-(4-piperidin-1-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]ethanone
CID 159186314
(1S,4S)-5-[[3-hydroxy-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one;1-[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]but-3-en-2-one
CID 158853486
3-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-N,N-dimethylbenzamide
CID 118733925
4-(1,4-oxazepan-4-yl)thieno[3,2-d]pyrimidin-2-amine
CID 112750461
N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide
CID 58441410
1-[(E)-(2,3-dichlorophenyl)methylideneamino]-1-[4-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]urea
CID 141467364

Frequently Asked Questions

What is the IUPAC name of [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate?
The IUPAC name of [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate (CID 154618056) is [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate.
What is the SMILES notation for [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate?
The canonical SMILES for [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate is CCCC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1.
What is the InChIKey of [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate?
The InChIKey is PEMOTUNBHQLIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-4-17(24)26-15-6-3-5-14(13-15)19-21-16-7-12-27-18(16)20(22-19)23-8-10-25-11-9-23/h3,5-7,12-13H,2,4,8-11H2,1H3.
What are the key properties of [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate?
[3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate has a molecular weight of 383.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl] butanoate is sourced from PubChem (CID 154618056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).