3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C11H14N2O2S2 — CID 43420059

IUPAC3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOCCCn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C11H14N2O2S2/c1-2-15-6-3-5-13-10(14)8-4-7-17-9(8)12-11(13)16/h4,7H,2-3,5-6H2,1H3,(H,12,16)
InChIKeyYITQNDUZGWDTHE-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.55
Rot. Bonds5

About 3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43420059) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43420059
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOCCCn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C11H14N2O2S2/c1-2-15-6-3-5-13-10(14)8-4-7-17-9(8)12-11(13)16/h4,7H,2-3,5-6H2,1H3,(H,12,16)
InChIKeyYITQNDUZGWDTHE-UHFFFAOYSA-N
XLogP2.55
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767686
3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60730145
3-(2-methoxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 16767839
3-(4-methylpentyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 63004459
3-(2-propan-2-yloxyethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 113450543
ethyl 2-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)acetate
CID 60811370
3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43420058
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114538137
3-[2-(3-methylphenyl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62312858
3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 55013546
3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106406619
3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114701241

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 43420059) is 3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCOCCCn1c(=S)[nH]c2sccc2c1=O.
What is the InChIKey of 3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YITQNDUZGWDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-2-15-6-3-5-13-10(14)8-4-7-17-9(8)12-11(13)16/h4,7H,2-3,5-6H2,1H3,(H,12,16).
What are the key properties of 3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 270.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43420059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).