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

C22H28FNO2S — CID 134186958

IUPAC3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline
SMILESCCCC[C@@]1(CC)C[C@H](c2cccc(N)c2)c2cc(F)ccc2S(=O)(=O)C1
InChIInChI=1S/C22H28FNO2S/c1-3-5-11-22(4-2)14-20(16-7-6-8-18(24)12-16)19-13-17(23)9-10-21(19)27(25,26)15-22/h6-10,12-13,20H,3-5,11,14-15,24H2,1-2H3/t20-,22+/m1/s1
InChIKeyNHMNQURHVXFAJH-IRLDBZIGSA-N
MW389.54 g/mol
LogP5.30
Rot. Bonds5

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

3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline (PubChem CID 134186958) has the molecular formula C22H28FNO2S and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline.

Molecular Properties

Compound Name3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline
PubChem CID134186958
Molecular FormulaC22H28FNO2S
Molecular Weight389.54 g/mol
Exact Mass389.18
IUPAC Name3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline
SMILESCCCC[C@@]1(CC)C[C@H](c2cccc(N)c2)c2cc(F)ccc2S(=O)(=O)C1
InChIInChI=1S/C22H28FNO2S/c1-3-5-11-22(4-2)14-20(16-7-6-8-18(24)12-16)19-13-17(23)9-10-21(19)27(25,26)15-22/h6-10,12-13,20H,3-5,11,14-15,24H2,1-2H3/t20-,22+/m1/s1
InChIKeyNHMNQURHVXFAJH-IRLDBZIGSA-N
XLogP5.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.30
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-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline?
The IUPAC name of 3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline (CID 134186958) is 3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline.
What is the SMILES notation for 3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline?
The canonical SMILES for 3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline is CCCC[C@@]1(CC)C[C@H](c2cccc(N)c2)c2cc(F)ccc2S(=O)(=O)C1.
What is the InChIKey of 3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline?
The InChIKey is NHMNQURHVXFAJH-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H28FNO2S/c1-3-5-11-22(4-2)14-20(16-7-6-8-18(24)12-16)19-13-17(23)9-10-21(19)27(25,26)15-22/h6-10,12-13,20H,3-5,11,14-15,24H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of 3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline?
3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline has a molecular weight of 389.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]aniline is sourced from PubChem (CID 134186958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).