3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid

C11H12N2O3S2 — CID 27241406

IUPAC3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1cc2c(=O)n(C)c(SCCC(=O)O)nc2s1
InChIInChI=1S/C11H12N2O3S2/c1-6-5-7-9(18-6)12-11(13(2)10(7)16)17-4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyAFDJHZWCYKOJIW-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.87
Rot. Bonds4

About 3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid

3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 27241406) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID27241406
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC Name3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1cc2c(=O)n(C)c(SCCC(=O)O)nc2s1
InChIInChI=1S/C11H12N2O3S2/c1-6-5-7-9(18-6)12-11(13(2)10(7)16)17-4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyAFDJHZWCYKOJIW-UHFFFAOYSA-N
XLogP1.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 6488838
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 39860954
2-(6-ethyl-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
CID 7174412
2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 110877011
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 135996262
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562
5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid
CID 82147496
2-(3-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 19615160
2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one
CID 111127184
N-(2,4-dimethylphenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23945130
2-(3,5,6-trimethyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
CID 83814197
2,6-dimethyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 12820924

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid (CID 27241406) is 3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid is Cc1cc2c(=O)n(C)c(SCCC(=O)O)nc2s1.
What is the InChIKey of 3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is AFDJHZWCYKOJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c1-6-5-7-9(18-6)12-11(13(2)10(7)16)17-4-3-8(14)15/h5H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 27241406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).