(3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C22H28FNO3S — CID 58460929

IUPAC(3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc(N)c2)[C@H]1O
InChIInChI=1S/C22H28FNO3S/c1-3-5-11-22(4-2)14-28(26,27)19-10-9-16(23)13-18(19)20(21(22)25)15-7-6-8-17(24)12-15/h6-10,12-13,20-21,25H,3-5,11,14,24H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeySNTNTVMNPPHCPY-YPAWHYETSA-N
MW405.54 g/mol
LogP4.27
Rot. Bonds5

About (3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 58460929) has the molecular formula C22H28FNO3S and a molecular weight of 405.54 g/mol. Its IUPAC name is (3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID58460929
Molecular FormulaC22H28FNO3S
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC Name(3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc(N)c2)[C@H]1O
InChIInChI=1S/C22H28FNO3S/c1-3-5-11-22(4-2)14-28(26,27)19-10-9-16(23)13-18(19)20(21(22)25)15-7-6-8-17(24)12-15/h6-10,12-13,20-21,25H,3-5,11,14,24H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeySNTNTVMNPPHCPY-YPAWHYETSA-N
XLogP4.27
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 58460929) is (3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc(N)c2)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is SNTNTVMNPPHCPY-YPAWHYETSA-N. The full InChI is InChI=1S/C22H28FNO3S/c1-3-5-11-22(4-2)14-28(26,27)19-10-9-16(23)13-18(19)20(21(22)25)15-7-6-8-17(24)12-15/h6-10,12-13,20-21,25H,3-5,11,14,24H2,1-2H3/t20-,21-,22-/m1/s1.
What are the key properties of (3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 405.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(3-aminophenyl)-3-butyl-3-ethyl-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 58460929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).