5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C11H12N2OS2 — CID 619902

IUPAC5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCSc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C11H12N2OS2/c1-4-5-15-11-12-9(14)8-6(2)7(3)16-10(8)13-11/h4H,1,5H2,2-3H3,(H,12,13,14)
InChIKeyJCDAAUZHHDTSTG-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.88
Rot. Bonds3

About 5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 619902) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID619902
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCSc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C11H12N2OS2/c1-4-5-15-11-12-9(14)8-6(2)7(3)16-10(8)13-11/h4H,1,5H2,2-3H3,(H,12,13,14)
InChIKeyJCDAAUZHHDTSTG-UHFFFAOYSA-N
XLogP2.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 215639
6-ethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 645569
5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 403053
6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 735018
2,5,6-trimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 857577
2-amino-6-ethyl-5-phenylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 44221343
N-(5-methyl-4-oxothieno[2,3-d][1,3]thiazin-2-yl)benzamide
CID 2809909
ST039220
CID 719217
2-ethylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767975
2-[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 829354
Ethyl 4-((5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)butanoate
CID 2131479
N-allyl-2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2131481

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 619902) is 5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is C=CCSc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JCDAAUZHHDTSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-4-5-15-11-12-9(14)8-6(2)7(3)16-10(8)13-11/h4H,1,5H2,2-3H3,(H,12,13,14).
What are the key properties of 5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 252.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 619902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).