2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione

C12H10N4O3S — CID 39755774

IUPAC2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCn2cnc3sccc3c2=O)[nH]1
InChIInChI=1S/C12H10N4O3S/c17-9-1-2-10(18)16(14-9)5-4-15-7-13-11-8(12(15)19)3-6-20-11/h1-3,6-7H,4-5H2,(H,14,17)
InChIKeyAINKKVQDQKDTFB-UHFFFAOYSA-N
MW290.30 g/mol
LogP0.01
Rot. Bonds3

About 2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione

2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione (PubChem CID 39755774) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione
PubChem CID39755774
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCn2cnc3sccc3c2=O)[nH]1
InChIInChI=1S/C12H10N4O3S/c17-9-1-2-10(18)16(14-9)5-4-15-7-13-11-8(12(15)19)3-6-20-11/h1-3,6-7H,4-5H2,(H,14,17)
InChIKeyAINKKVQDQKDTFB-UHFFFAOYSA-N
XLogP0.01
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-piperazin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 39746239
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
5-(4-oxothieno[2,3-d]pyrimidin-3-yl)pentanehydrazide
CID 63578956
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
3-(3-oxo-3-piperazin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 62047764
N-(3-methoxy-1-methylpyrazol-5-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 154781264
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 119207447
3-(2-hydroxy-2-methylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 110896890
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62562447
3-[3-(3-methylimidazol-4-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 166253569

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione (CID 39755774) is 2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(CCn2cnc3sccc3c2=O)[nH]1.
What is the InChIKey of 2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione?
The InChIKey is AINKKVQDQKDTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c17-9-1-2-10(18)16(14-9)5-4-15-7-13-11-8(12(15)19)3-6-20-11/h1-3,6-7H,4-5H2,(H,14,17).
What are the key properties of 2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione?
2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione has a molecular weight of 290.30 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 39755774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).