3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one

C11H13N3OS — CID 62564362

IUPAC3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESC=CCNCCn1cnc2sccc2c1=O
InChIInChI=1S/C11H13N3OS/c1-2-4-12-5-6-14-8-13-10-9(11(14)15)3-7-16-10/h2-3,7-8,12H,1,4-6H2
InChIKeyKNUWKVOYFPBIKN-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.23
Rot. Bonds5

About 3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 62564362) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID62564362
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESC=CCNCCn1cnc2sccc2c1=O
InChIInChI=1S/C11H13N3OS/c1-2-4-12-5-6-14-8-13-10-9(11(14)15)3-7-16-10/h2-3,7-8,12H,1,4-6H2
InChIKeyKNUWKVOYFPBIKN-UHFFFAOYSA-N
XLogP1.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(prop-2-enylamino)ethyl]thieno[3,2-c]pyridin-4-one
CID 112557143
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62562447
3-[2-(cyclopropylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 61386927
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-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62564708
5-(4-oxothieno[2,3-d]pyrimidin-3-yl)pentanehydrazide
CID 63578956
3-[2-(3-aminopyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 63316363
3-(2-piperazin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 39746239
2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione
CID 39755774
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
CID 119220091

Frequently Asked Questions

What is the IUPAC name of 3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one (CID 62564362) is 3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one is C=CCNCCn1cnc2sccc2c1=O.
What is the InChIKey of 3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KNUWKVOYFPBIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-4-12-5-6-14-8-13-10-9(11(14)15)3-7-16-10/h2-3,7-8,12H,1,4-6H2.
What are the key properties of 3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 235.31 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(prop-2-enylamino)ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 62564362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).