2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid

C16H16N2O3S3 — CID 28897942

About 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid

2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 28897942) has the molecular formula C16H16N2O3S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
• PubChem CID: 28897942
• Molecular Formula: C16H16N2O3S3
• Molecular Weight: 380.52 g/mol
• Exact Mass: 380.03
• IUPAC Name: 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
• SMILES: Cc1sc2nc(SCC(C)(C)C(=O)O)[nH]c(=O)c2c1-c1cccs1
• InChI: InChI=1S/C16H16N2O3S3/c1-8-10(9-5-4-6-22-9)11-12(19)17-15(18-13(11)24-8)23-7-16(2,3)14(20)21/h4-6H,7H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: KNEBSSGTDVFQPQ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 83.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.52
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?

The IUPAC name of 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid (CID 28897942) is 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid is Cc1sc2nc(SCC(C)(C)C(=O)O)[nH]c(=O)c2c1-c1cccs1.

What is the InChIKey of 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?

The InChIKey is KNEBSSGTDVFQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S3/c1-8-10(9-5-4-6-22-9)11-12(19)17-15(18-13(11)24-8)23-7-16(2,3)14(20)21/h4-6H,7H2,1-3H3,(H,20,21)(H,17,18,19).

What are the key properties of 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid?

2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 380.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[(6-methyl-4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 28897942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).