N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide

C16H16FN3O2S2 — CID 136684039

About N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide

N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide (PubChem CID 136684039) has the molecular formula C16H16FN3O2S2 and a molecular weight of 365.46 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
• PubChem CID: 136684039
• Molecular Formula: C16H16FN3O2S2
• Molecular Weight: 365.46 g/mol
• Exact Mass: 365.07
• IUPAC Name: N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nc2c(c(=O)[nH]1)CSC2)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C16H16FN3O2S2/c1-2-13(15(22)18-11-6-4-3-5-10(11)17)24-16-19-12-8-23-7-9(12)14(21)20-16/h3-6,13H,2,7-8H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: GGJYEWNRLLQJRB-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.46
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide?

The IUPAC name of N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide (CID 136684039) is N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide.

What is the SMILES notation for N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide?

The canonical SMILES for N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(c(=O)[nH]1)CSC2)C(=O)Nc1ccccc1F.

What is the InChIKey of N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide?

The InChIKey is GGJYEWNRLLQJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S2/c1-2-13(15(22)18-11-6-4-3-5-10(11)17)24-16-19-12-8-23-7-9(12)14(21)20-16/h3-6,13H,2,7-8H2,1H3,(H,18,22)(H,19,20,21).

What are the key properties of N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide?

N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide has a molecular weight of 365.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 136684039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).