S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate

C14H16ClFN4O2S — CID 45278745

About S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate

S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate (PubChem CID 45278745) has the molecular formula C14H16ClFN4O2S and a molecular weight of 358.83 g/mol. Its IUPAC name is S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate.

Molecular Properties

• Compound Name: S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate
• PubChem CID: 45278745
• Molecular Formula: C14H16ClFN4O2S
• Molecular Weight: 358.83 g/mol
• Exact Mass: 358.07
• IUPAC Name: S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate
• SMILES: CC(=O)S[C@@H]1C[C@H]2C[C@H]1[C@@H](Nc1nc(Cl)ncc1F)[C@H]2C(N)=O
• InChI: InChI=1S/C14H16ClFN4O2S/c1-5(21)23-9-3-6-2-7(9)11(10(6)12(17)22)19-13-8(16)4-18-14(15)20-13/h4,6-7,9-11H,2-3H2,1H3,(H2,17,22)(H,18,19,20)/t6-,7-,9-,10+,11-/m1/s1
• InChIKey: VIUVIXWLDMQIJD-ZELAVPCNSA-N
• XLogP: 1.84
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.83
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate?

The IUPAC name of S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate (CID 45278745) is S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate.

What is the SMILES notation for S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate?

The canonical SMILES for S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate is CC(=O)S[C@@H]1C[C@H]2C[C@H]1[C@@H](Nc1nc(Cl)ncc1F)[C@H]2C(N)=O.

What is the InChIKey of S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate?

The InChIKey is VIUVIXWLDMQIJD-ZELAVPCNSA-N. The full InChI is InChI=1S/C14H16ClFN4O2S/c1-5(21)23-9-3-6-2-7(9)11(10(6)12(17)22)19-13-8(16)4-18-14(15)20-13/h4,6-7,9-11H,2-3H2,1H3,(H2,17,22)(H,18,19,20)/t6-,7-,9-,10+,11-/m1/s1.

What are the key properties of S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate?

S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate has a molecular weight of 358.83 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(1S,2R,4R,5S,6S)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl] ethanethioate is sourced from PubChem (CID 45278745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).