3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline

C19H22FNO2S — CID 134186978

IUPAC3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline
SMILESCC[C@@]1(C)C[C@H](c2cccc(N)c2)c2cc(F)ccc2S(=O)(=O)C1
InChIInChI=1S/C19H22FNO2S/c1-3-19(2)11-17(13-5-4-6-15(21)9-13)16-10-14(20)7-8-18(16)24(22,23)12-19/h4-10,17H,3,11-12,21H2,1-2H3/t17-,19+/m1/s1
InChIKeyLNKJIJVQLMUQES-MJGOQNOKSA-N
MW347.46 g/mol
LogP4.13
Rot. Bonds2

About 3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline

3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline (PubChem CID 134186978) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline.

Molecular Properties

Compound Name3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline
PubChem CID134186978
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline
SMILESCC[C@@]1(C)C[C@H](c2cccc(N)c2)c2cc(F)ccc2S(=O)(=O)C1
InChIInChI=1S/C19H22FNO2S/c1-3-19(2)11-17(13-5-4-6-15(21)9-13)16-10-14(20)7-8-18(16)24(22,23)12-19/h4-10,17H,3,11-12,21H2,1-2H3/t17-,19+/m1/s1
InChIKeyLNKJIJVQLMUQES-MJGOQNOKSA-N
XLogP4.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline?
The IUPAC name of 3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline (CID 134186978) is 3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline.
What is the SMILES notation for 3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline?
The canonical SMILES for 3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline is CC[C@@]1(C)C[C@H](c2cccc(N)c2)c2cc(F)ccc2S(=O)(=O)C1.
What is the InChIKey of 3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline?
The InChIKey is LNKJIJVQLMUQES-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-3-19(2)11-17(13-5-4-6-15(21)9-13)16-10-14(20)7-8-18(16)24(22,23)12-19/h4-10,17H,3,11-12,21H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline?
3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline has a molecular weight of 347.46 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R)-3-ethyl-7-fluoro-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline is sourced from PubChem (CID 134186978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).