5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C11H8N2O3S2 — CID 16637350

IUPAC5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESC#CCSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C11H8N2O3S2/c1-3-4-17-11-12-8(14)6-5(2)7(10(15)16)18-9(6)13-11/h1H,4H2,2H3,(H,15,16)(H,12,13,14)
InChIKeyNAUUKFJGCFQSPH-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.72
Rot. Bonds3

About 5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 16637350) has the molecular formula C11H8N2O3S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID16637350
Molecular FormulaC11H8N2O3S2
Molecular Weight280.33 g/mol
Exact Mass280.00
IUPAC Name5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESC#CCSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1
InChIInChI=1S/C11H8N2O3S2/c1-3-4-17-11-12-8(14)6-5(2)7(10(15)16)18-9(6)13-11/h1H,4H2,2H3,(H,15,16)(H,12,13,14)
InChIKeyNAUUKFJGCFQSPH-UHFFFAOYSA-N
XLogP1.72
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 16637350) is 5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is C#CCSc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1.
What is the InChIKey of 5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is NAUUKFJGCFQSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S2/c1-3-4-17-11-12-8(14)6-5(2)7(10(15)16)18-9(6)13-11/h1H,4H2,2H3,(H,15,16)(H,12,13,14).
What are the key properties of 5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2-prop-2-ynylsulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 16637350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).