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

C13H14N2O4S2 — CID 62823115

IUPAC2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2sccc2c(=O)n1CC1CCOC1
InChIInChI=1S/C13H14N2O4S2/c16-10(17)7-21-13-14-11-9(2-4-20-11)12(18)15(13)5-8-1-3-19-6-8/h2,4,8H,1,3,5-7H2,(H,16,17)
InChIKeyJKHNALBQBFWNGP-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.67
Rot. Bonds5

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

2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62823115) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID62823115
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2sccc2c(=O)n1CC1CCOC1
InChIInChI=1S/C13H14N2O4S2/c16-10(17)7-21-13-14-11-9(2-4-20-11)12(18)15(13)5-8-1-3-19-6-8/h2,4,8H,1,3,5-7H2,(H,16,17)
InChIKeyJKHNALBQBFWNGP-UHFFFAOYSA-N
XLogP1.67
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(cyclopropylmethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43525520
2-(3-cyclopropyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetic acid
CID 43525768
2-[3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43525841
2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552115
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
2-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]sulfanylacetic acid
CID 62825409
3-[2-(oxolan-3-ylmethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62564708
N-(oxolan-3-ylmethyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 53498479
2-(chloromethyl)-3-(oxolan-3-ylmethyl)quinazolin-4-one
CID 62823318
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 78764245
2-[[4-(oxan-4-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55226060
2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 80584001

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid (CID 62823115) is 2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2sccc2c(=O)n1CC1CCOC1.
What is the InChIKey of 2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is JKHNALBQBFWNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c16-10(17)7-21-13-14-11-9(2-4-20-11)12(18)15(13)5-8-1-3-19-6-8/h2,4,8H,1,3,5-7H2,(H,16,17).
What are the key properties of 2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid?
2-[4-oxo-3-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 326.40 g/mol, XLogP of 1.67, 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-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62823115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).