2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C13H18N2O2S2 — CID 7588659

IUPAC2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOCCSCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H18N2O2S2/c1-4-17-5-6-18-7-10-14-12(16)11-8(2)9(3)19-13(11)15-10/h4-7H2,1-3H3,(H,14,15,16)
InChIKeyDOSBLXNIXIILOI-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.87
Rot. Bonds6

About 2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7588659) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7588659
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOCCSCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C13H18N2O2S2/c1-4-17-5-6-18-7-10-14-12(16)11-8(2)9(3)19-13(11)15-10/h4-7H2,1-3H3,(H,14,15,16)
InChIKeyDOSBLXNIXIILOI-UHFFFAOYSA-N
XLogP2.87
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 66290130
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-propylacetamide
CID 7250211
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250215
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776430
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7247179
5,6-dimethyl-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250305
2-(diethylaminomethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2452307
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31132776
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl carbamimidothioate
CID 65212395
methyl 5-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanylmethyl]furan-2-carboxylate
CID 7250226

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7588659) is 2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCOCCSCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DOSBLXNIXIILOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-4-17-5-6-18-7-10-14-12(16)11-8(2)9(3)19-13(11)15-10/h4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 298.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfanylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7588659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).