5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid

C15H12N2O3S2 — CID 141129854

IUPAC5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2scc(CSCc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C15H12N2O3S2/c18-13-11-10(7-21-6-9-4-2-1-3-5-9)8-22-14(11)17-12(16-13)15(19)20/h1-5,8H,6-7H2,(H,19,20)(H,16,17,18)
InChIKeyLUEBMUMOAFNNKA-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.12
Rot. Bonds5

About 5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid

5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 141129854) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID141129854
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2scc(CSCc3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C15H12N2O3S2/c18-13-11-10(7-21-6-9-4-2-1-3-5-9)8-22-14(11)17-12(16-13)15(19)20/h1-5,8H,6-7H2,(H,19,20)(H,16,17,18)
InChIKeyLUEBMUMOAFNNKA-UHFFFAOYSA-N
XLogP3.12
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid (CID 141129854) is 5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is O=C(O)c1nc2scc(CSCc3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is LUEBMUMOAFNNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c18-13-11-10(7-21-6-9-4-2-1-3-5-9)8-22-14(11)17-12(16-13)15(19)20/h1-5,8H,6-7H2,(H,19,20)(H,16,17,18).
What are the key properties of 5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid?
5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 332.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfanylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 141129854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).