2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid

C11H11N3O4S2 — CID 43553845

IUPAC2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESNC(=O)CCn1c(SCC(=O)O)nc2ccsc2c1=O
InChIInChI=1S/C11H11N3O4S2/c12-7(15)1-3-14-10(18)9-6(2-4-19-9)13-11(14)20-5-8(16)17/h2,4H,1,3,5H2,(H2,12,15)(H,16,17)
InChIKeyKUYLAVKUOLUFGO-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.51
Rot. Bonds6

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

2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 43553845) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
PubChem CID43553845
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
SMILESNC(=O)CCn1c(SCC(=O)O)nc2ccsc2c1=O
InChIInChI=1S/C11H11N3O4S2/c12-7(15)1-3-14-10(18)9-6(2-4-19-9)13-11(14)20-5-8(16)17/h2,4H,1,3,5H2,(H2,12,15)(H,16,17)
InChIKeyKUYLAVKUOLUFGO-UHFFFAOYSA-N
XLogP0.51
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-tert-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetic acid
CID 43525522
2-[4-oxo-3-(thiolan-2-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid
CID 80584001
2-[3-(2-hydroxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 18592689
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
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 3566812
2-[3-(3-amino-3-oxopropyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79301674
6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4230103
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510
2-[2-[(4-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 95915014
5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068357

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid (CID 43553845) is 2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid is NC(=O)CCn1c(SCC(=O)O)nc2ccsc2c1=O.
What is the InChIKey of 2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is KUYLAVKUOLUFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c12-7(15)1-3-14-10(18)9-6(2-4-19-9)13-11(14)20-5-8(16)17/h2,4H,1,3,5H2,(H2,12,15)(H,16,17).
What are the key properties of 2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid?
2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 313.36 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-3-oxopropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43553845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).