2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid

C10H10N2O3S2 — CID 729499

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCc1sc2nc(SCC(=O)O)[nH]c(=O)c2c1C
InChIInChI=1S/C10H10N2O3S2/c1-4-5(2)17-9-7(4)8(15)11-10(12-9)16-3-6(13)14/h3H2,1-2H3,(H,13,14)(H,11,12,15)
InChIKeyLVWACCRXYJGLMY-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.78
Rot. Bonds3

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 729499) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID729499
Molecular FormulaC10H10N2O3S2
Molecular Weight270.34 g/mol
Exact Mass270.01
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCc1sc2nc(SCC(=O)O)[nH]c(=O)c2c1C
InChIInChI=1S/C10H10N2O3S2/c1-4-5(2)17-9-7(4)8(15)11-10(12-9)16-3-6(13)14/h3H2,1-2H3,(H,13,14)(H,11,12,15)
InChIKeyLVWACCRXYJGLMY-UHFFFAOYSA-N
XLogP1.78
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid with MolForge

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Related Compounds

5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 403053
2,5,6-trimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 857577
Ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 704289
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-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 1580733
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
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 742749
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid
CID 646263
5-methyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidine-6-carboxamide
CID 734348

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid (CID 729499) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid is Cc1sc2nc(SCC(=O)O)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is LVWACCRXYJGLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S2/c1-4-5(2)17-9-7(4)8(15)11-10(12-9)16-3-6(13)14/h3H2,1-2H3,(H,13,14)(H,11,12,15).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 270.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 729499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).