2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide

C12H9N3O2S2 — CID 39159325

IUPAC2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
SMILESNC(=S)Cn1cnc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C12H9N3O2S2/c13-9(18)4-15-6-14-11-10(12(15)16)7(5-19-11)8-2-1-3-17-8/h1-3,5-6H,4H2,(H2,13,18)
InChIKeyRQKZEJGQIQXGFO-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.00
Rot. Bonds3

About 2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide

2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide (PubChem CID 39159325) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
PubChem CID39159325
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC Name2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
SMILESNC(=S)Cn1cnc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C12H9N3O2S2/c13-9(18)4-15-6-14-11-10(12(15)16)7(5-19-11)8-2-1-3-17-8/h1-3,5-6H,4H2,(H2,13,18)
InChIKeyRQKZEJGQIQXGFO-UHFFFAOYSA-N
XLogP2.00
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897471
3-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2,2-dimethylpropanoic acid
CID 28898290
5-[[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-2-carboxylic acid
CID 28896327
N-[(1R)-1-(furan-2-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8573348
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
3-amino-5-(furan-2-yl)-2-methylthieno[2,3-d]pyrimidin-4-one
CID 512191
4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide
CID 17477269
5-(furan-2-yl)-3-[(Z)-pyridin-4-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9298745
N-(furan-2-ylmethyl)-N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17418152
3-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39776036
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424883
3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 9299038

Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide?
The IUPAC name of 2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide (CID 39159325) is 2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide.
What is the SMILES notation for 2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide?
The canonical SMILES for 2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide is NC(=S)Cn1cnc2scc(-c3ccco3)c2c1=O.
What is the InChIKey of 2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide?
The InChIKey is RQKZEJGQIQXGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c13-9(18)4-15-6-14-11-10(12(15)16)7(5-19-11)8-2-1-3-17-8/h1-3,5-6H,4H2,(H2,13,18).
What are the key properties of 2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide?
2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide has a molecular weight of 291.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide is sourced from PubChem (CID 39159325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).