2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid

C8H8N2O3S — CID 83871395

IUPAC2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid
SMILESO=C(O)Cc1nc(=S)[nH]c2c1COC2
InChIInChI=1S/C8H8N2O3S/c11-7(12)1-5-4-2-13-3-6(4)10-8(14)9-5/h1-3H2,(H,11,12)(H,9,10,14)
InChIKeyRPZVRQXXTUETDQ-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.80
Rot. Bonds2

About 2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid

2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid (PubChem CID 83871395) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid
PubChem CID83871395
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid
SMILESO=C(O)Cc1nc(=S)[nH]c2c1COC2
InChIInChI=1S/C8H8N2O3S/c11-7(12)1-5-4-2-13-3-6(4)10-8(14)9-5/h1-3H2,(H,11,12)(H,9,10,14)
InChIKeyRPZVRQXXTUETDQ-UHFFFAOYSA-N
XLogP0.80
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid?
The IUPAC name of 2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid (CID 83871395) is 2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid?
The canonical SMILES for 2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid is O=C(O)Cc1nc(=S)[nH]c2c1COC2.
What is the InChIKey of 2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid?
The InChIKey is RPZVRQXXTUETDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c11-7(12)1-5-4-2-13-3-6(4)10-8(14)9-5/h1-3H2,(H,11,12)(H,9,10,14).
What are the key properties of 2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid?
2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid has a molecular weight of 212.23 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid is sourced from PubChem (CID 83871395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).