2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

C12H17N3O2S2 — CID 82146862

IUPAC2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(SCCOCCN)nc2s1
InChIInChI=1S/C12H17N3O2S2/c1-2-8-7-9-10(16)14-12(15-11(9)19-8)18-6-5-17-4-3-13/h7H,2-6,13H2,1H3,(H,14,15,16)
InChIKeyVUELBNCKEHJUGP-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.61
Rot. Bonds7

About 2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82146862) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82146862
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(SCCOCCN)nc2s1
InChIInChI=1S/C12H17N3O2S2/c1-2-8-7-9-10(16)14-12(15-11(9)19-8)18-6-5-17-4-3-13/h7H,2-6,13H2,1H3,(H,14,15,16)
InChIKeyVUELBNCKEHJUGP-UHFFFAOYSA-N
XLogP1.61
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146503
6-ethyl-2-propylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46863185
2-(2-amino-2-ethylbutyl)sulfanyl-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 94751732
2-(3-aminopropylsulfanyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146504
3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28895719
2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93213420
methyl 6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 18516114
2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 165482803
2-(2,6-difluorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889445
2-(2-aminoethylsulfanyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146468
6-ethyl-2-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 47141970
methyl 4-(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoate
CID 49268432

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82146862) is 2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)[nH]c(SCCOCCN)nc2s1.
What is the InChIKey of 2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VUELBNCKEHJUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-2-8-7-9-10(16)14-12(15-11(9)19-8)18-6-5-17-4-3-13/h7H,2-6,13H2,1H3,(H,14,15,16).
What are the key properties of 2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 299.42 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82146862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).