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

C16H14ClFIN3OS — CID 159425412

IUPAC6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane
SMILESC[C@H](Nc1nccc(I)c1F)c1cc2cc(Cl)ccc2[nH]c1=O.S
InChIInChI=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
InChIKeyLQHBYBZDYKALTO-QRPNPIFTSA-N
MW477.73 g/mol
LogP4.61
Rot. Bonds3

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 Name6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane
PubChem CID159425412
Molecular FormulaC16H14ClFIN3OS
Molecular Weight477.73 g/mol
Exact Mass476.96
IUPAC Name6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane
SMILESC[C@H](Nc1nccc(I)c1F)c1cc2cc(Cl)ccc2[nH]c1=O.S
InChIInChI=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
InChIKeyLQHBYBZDYKALTO-QRPNPIFTSA-N
XLogP4.61
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.73
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).