5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C12H10N4O3S3 — CID 2458945

About 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2458945) has the molecular formula C12H10N4O3S3 and a molecular weight of 354.44 g/mol. Its IUPAC name is 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 2458945
• Molecular Formula: C12H10N4O3S3
• Molecular Weight: 354.44 g/mol
• Exact Mass: 353.99
• IUPAC Name: 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: Cc1nnc(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)s1
• InChI: InChI=1S/C12H10N4O3S3/c1-4-7-9(17)13-6(3-20-12-16-15-5(2)21-12)14-10(7)22-8(4)11(18)19/h3H2,1-2H3,(H,18,19)(H,13,14,17)
• InChIKey: GQHFCKXDLYOJOE-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.44
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2458945) is 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1nnc(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)s1.

What is the InChIKey of 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is GQHFCKXDLYOJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S3/c1-4-7-9(17)13-6(3-20-12-16-15-5(2)21-12)14-10(7)22-8(4)11(18)19/h3H2,1-2H3,(H,18,19)(H,13,14,17).

What are the key properties of 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?

5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 354.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2458945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).