ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate

C10H10N2O3S2 — CID 60811370

IUPACethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C10H10N2O3S2/c1-2-15-7(13)5-12-9(14)6-3-4-17-8(6)11-10(12)16/h3-4H,2,5H2,1H3,(H,11,16)
InChIKeyQKVXWTXHHGGQJL-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.68
Rot. Bonds3

About ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate

ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 60811370) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID60811370
Molecular FormulaC10H10N2O3S2
Molecular Weight270.33 g/mol
Exact Mass270.01
IUPAC Nameethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C10H10N2O3S2/c1-2-15-7(13)5-12-9(14)6-3-4-17-8(6)11-10(12)16/h3-4H,2,5H2,1H3,(H,11,16)
InChIKeyQKVXWTXHHGGQJL-UHFFFAOYSA-N
XLogP1.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.68
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

3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60730145
3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420059
3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420058
3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767839
3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767686
3-(2-propan-2-yloxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 113450543
3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 63004459
3-[2-(3-methylphenyl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62312858
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114538137
3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 55013546
3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62228135
ethyl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 54734835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate (CID 60811370) is ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate is CCOC(=O)Cn1c(=S)[nH]c2sccc2c1=O.
What is the InChIKey of ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is QKVXWTXHHGGQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S2/c1-2-15-7(13)5-12-9(14)6-3-4-17-8(6)11-10(12)16/h3-4H,2,5H2,1H3,(H,11,16).
What are the key properties of ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate?
ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 270.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 60811370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).