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

C11H15N3OS2 — CID 82146503

IUPAC2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(SCCCN)nc2s1
InChIInChI=1S/C11H15N3OS2/c1-2-7-6-8-9(15)13-11(14-10(8)17-7)16-5-3-4-12/h6H,2-5,12H2,1H3,(H,13,14,15)
InChIKeyFLRSEAUHOCVILT-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.99
Rot. Bonds5

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

2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82146503) has the molecular formula C11H15N3OS2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82146503
Molecular FormulaC11H15N3OS2
Molecular Weight269.39 g/mol
Exact Mass269.07
IUPAC Name2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(SCCCN)nc2s1
InChIInChI=1S/C11H15N3OS2/c1-2-7-6-8-9(15)13-11(14-10(8)17-7)16-5-3-4-12/h6H,2-5,12H2,1H3,(H,13,14,15)
InChIKeyFLRSEAUHOCVILT-UHFFFAOYSA-N
XLogP1.99
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-2-propylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46863185
2-[2-(2-aminoethoxy)ethylsulfanyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146862
2-(3-aminopropylsulfanyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82146504
2-(2-amino-2-ethylbutyl)sulfanyl-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 94751732
3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28895719
5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid
CID 82147496
2-(2,2-dimethylpropyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 165482803
2-[(1R)-1-chloroethyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93213420
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
2-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136678143
methyl 6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 18516114

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82146503) is 2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)[nH]c(SCCCN)nc2s1.
What is the InChIKey of 2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FLRSEAUHOCVILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS2/c1-2-7-6-8-9(15)13-11(14-10(8)17-7)16-5-3-4-12/h6H,2-5,12H2,1H3,(H,13,14,15).
What are the key properties of 2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 269.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfanyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82146503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).