5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one

C12H14N2OS2 — CID 103073948

IUPAC5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one
SMILESC=C(CS)Cn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C12H14N2OS2/c1-7(5-16)4-14-6-13-11-10(12(14)15)8(2)9(3)17-11/h6,16H,1,4-5H2,2-3H3
InChIKeyAGLNDSICUZACIK-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.56
Rot. Bonds3

About 5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 103073948) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID103073948
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one
SMILESC=C(CS)Cn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C12H14N2OS2/c1-7(5-16)4-14-6-13-11-10(12(14)15)8(2)9(3)17-11/h6,16H,1,4-5H2,2-3H3
InChIKeyAGLNDSICUZACIK-UHFFFAOYSA-N
XLogP2.56
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591
3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 136515890
N-(2-aminoethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39161648
3-[(2R)-2,3-dihydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7232415
2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 39164641
butan-2-yl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 47588749
3-[2-(dimethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245056
(3,3-dimethyl-2-oxobutyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939646
[2-(diethylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904979
3-[3-(dimethylamino)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245042
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one (CID 103073948) is 5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one is C=C(CS)Cn1cnc2sc(C)c(C)c2c1=O.
What is the InChIKey of 5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AGLNDSICUZACIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-7(5-16)4-14-6-13-11-10(12(14)15)8(2)9(3)17-11/h6,16H,1,4-5H2,2-3H3.
What are the key properties of 5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 266.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 103073948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).