6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane

C₁₆H₁₄ClFIN₃OS — CID 159425412

About 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane

6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane (PubChem CID 159425412) has the molecular formula C₁₆H₁₄ClFIN₃OS and a molecular weight of 477.73 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane.

Molecular Properties

• Compound Name: 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane
• PubChem CID: 159425412
• Molecular Formula: C₁₆H₁₄ClFIN₃OS
• Molecular Weight: 477.73 g/mol
• Exact Mass: 476.96
• IUPAC Name: 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane
• SMILES: C[C@H](Nc1nccc(I)c1F)c1cc2cc(Cl)ccc2[nH]c1=O.S
• InChI: InChI=1S/C16H12ClFIN3O.H2S/c1-8(21-15-14(18)12(19)4-5-20-15)11-7-9-6-10(17)2-3-13(9)22-16(11)23;/h2-8H,1H3,(H,20,21)(H,22,23);1H2/t8-;/m0./s1
• InChIKey: LQHBYBZDYKALTO-QRPNPIFTSA-N
• XLogP: 4.61
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane?

The IUPAC name of 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane (CID 159425412) is 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane.

What is the SMILES notation for 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane?

The canonical SMILES for 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane is C[C@H](Nc1nccc(I)c1F)c1cc2cc(Cl)ccc2[nH]c1=O.S.

What is the InChIKey of 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane?

The InChIKey is LQHBYBZDYKALTO-QRPNPIFTSA-N. The full InChI is InChI=1S/C16H12ClFIN3O.H2S/c1-8(21-15-14(18)12(19)4-5-20-15)11-7-9-6-10(17)2-3-13(9)22-16(11)23;/h2-8H,1H3,(H,20,21)(H,22,23);1H2/t8-;/m0./s1.

What are the key properties of 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane?

6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane has a molecular weight of 477.73 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane is sourced from PubChem (CID 159425412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159425412 — identifiers, structure, computed properties (public domain)

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