3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one

C13H14N4OS — CID 166253569

IUPAC3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCn1cncc1CCCn1cnc2sccc2c1=O
InChIInChI=1S/C13H14N4OS/c1-16-8-14-7-10(16)3-2-5-17-9-15-12-11(13(17)18)4-6-19-12/h4,6-9H,2-3,5H2,1H3
InChIKeyDECYWFFPOGSHDH-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.82
Rot. Bonds4

About 3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one

3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 166253569) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID166253569
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCn1cncc1CCCn1cnc2sccc2c1=O
InChIInChI=1S/C13H14N4OS/c1-16-8-14-7-10(16)3-2-5-17-9-15-12-11(13(17)18)4-6-19-12/h4,6-9H,2-3,5H2,1H3
InChIKeyDECYWFFPOGSHDH-UHFFFAOYSA-N
XLogP1.82
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-oxothieno[2,3-d]pyrimidin-3-yl)pentanehydrazide
CID 63578956
3-(2-hydroxy-2-methylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 110896890
N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536
3-[2-(3-aminopyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 63316363
3-[2-(cyclopropylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 61386927
3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62564362
3-(2-piperazin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 39746239
3-[2-(3-ethoxypropylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62563166
3-[2-(3-propan-2-yloxypropylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62563677
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione
CID 39755774
N-(2-hydroxyethyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 110886024

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one (CID 166253569) is 3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one is Cn1cncc1CCCn1cnc2sccc2c1=O.
What is the InChIKey of 3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DECYWFFPOGSHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-16-8-14-7-10(16)3-2-5-17-9-15-12-11(13(17)18)4-6-19-12/h4,6-9H,2-3,5H2,1H3.
What are the key properties of 3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one?
3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 274.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166253569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).