2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid

C13H14N2O3S3 — CID 80584001

IUPAC2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccsc2c(=O)n1CC1CCCS1
InChIInChI=1S/C13H14N2O3S3/c16-10(17)7-21-13-14-9-3-5-20-11(9)12(18)15(13)6-8-2-1-4-19-8/h3,5,8H,1-2,4,6-7H2,(H,16,17)
InChIKeyHAUATSHLPAZGHT-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.53
Rot. Bonds5

About 2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid

2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 80584001) has the molecular formula C13H14N2O3S3 and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID80584001
Molecular FormulaC13H14N2O3S3
Molecular Weight342.47 g/mol
Exact Mass342.02
IUPAC Name2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccsc2c(=O)n1CC1CCCS1
InChIInChI=1S/C13H14N2O3S3/c16-10(17)7-21-13-14-9-3-5-20-11(9)12(18)15(13)6-8-2-1-4-19-8/h3,5,8H,1-2,4,6-7H2,(H,16,17)
InChIKeyHAUATSHLPAZGHT-UHFFFAOYSA-N
XLogP2.53
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-cyclopentyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
CID 43525776
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-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
CID 43525522
N-cyclopropyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198363
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 46567768
2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43525520
3-ethyl-2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 35197962
2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 3566812
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
2-[3-(2-hydroxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 18592689
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 46922315

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid (CID 80584001) is 2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2ccsc2c(=O)n1CC1CCCS1.
What is the InChIKey of 2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is HAUATSHLPAZGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S3/c16-10(17)7-21-13-14-9-3-5-20-11(9)12(18)15(13)6-8-2-1-4-19-8/h3,5,8H,1-2,4,6-7H2,(H,16,17).
What are the key properties of 2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid?
2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 342.47 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 80584001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).