2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid

C12H14N2O3S2 — CID 43525522

IUPAC2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
SMILESCC(C)(C)n1c(SCC(=O)O)nc2ccsc2c1=O
InChIInChI=1S/C12H14N2O3S2/c1-12(2,3)14-10(17)9-7(4-5-18-9)13-11(14)19-6-8(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyWJWZTGZSLGSTPX-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.39
Rot. Bonds3

About 2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid

2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid (PubChem CID 43525522) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
PubChem CID43525522
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
SMILESCC(C)(C)n1c(SCC(=O)O)nc2ccsc2c1=O
InChIInChI=1S/C12H14N2O3S2/c1-12(2,3)14-10(17)9-7(4-5-18-9)13-11(14)19-6-8(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyWJWZTGZSLGSTPX-UHFFFAOYSA-N
XLogP2.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43553845
2-(4-oxo-3-piperidin-1-ylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
CID 83018609
2-(3-cyclopentyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
CID 43525776
2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 80584001
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
2-(3-tert-butyl-6-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 79301170
N-cyclopropyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198363
2-[[4-tert-butyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392322
N-(3-methylbutan-2-yl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 17411558
2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 3566812
N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid (CID 43525522) is 2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid is CC(C)(C)n1c(SCC(=O)O)nc2ccsc2c1=O.
What is the InChIKey of 2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is WJWZTGZSLGSTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-12(2,3)14-10(17)9-7(4-5-18-9)13-11(14)19-6-8(15)16/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid?
2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 298.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 43525522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).