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

C22H26FNO5S — CID 58460934

IUPAC(3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-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+](=O)[O-])c2)[C@@H]1O
InChIInChI=1S/C22H26FNO5S/c1-3-5-11-22(4-2)14-30(28,29)19-10-9-16(23)13-18(19)20(21(22)25)15-7-6-8-17(12-15)24(26)27/h6-10,12-13,20-21,25H,3-5,11,14H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeySVFWKJXLQIDAOB-FKBYEOEOSA-N
MW435.52 g/mol
LogP4.60
Rot. Bonds6

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

(3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 58460934) has the molecular formula C22H26FNO5S and a molecular weight of 435.52 g/mol. Its IUPAC name is (3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID58460934
Molecular FormulaC22H26FNO5S
Molecular Weight435.52 g/mol
Exact Mass435.15
IUPAC Name(3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-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+](=O)[O-])c2)[C@@H]1O
InChIInChI=1S/C22H26FNO5S/c1-3-5-11-22(4-2)14-30(28,29)19-10-9-16(23)13-18(19)20(21(22)25)15-7-6-8-17(12-15)24(26)27/h6-10,12-13,20-21,25H,3-5,11,14H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeySVFWKJXLQIDAOB-FKBYEOEOSA-N
XLogP4.60
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 58460934) is (3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-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+](=O)[O-])c2)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is SVFWKJXLQIDAOB-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H26FNO5S/c1-3-5-11-22(4-2)14-30(28,29)19-10-9-16(23)13-18(19)20(21(22)25)15-7-6-8-17(12-15)24(26)27/h6-10,12-13,20-21,25H,3-5,11,14H2,1-2H3/t20-,21-,22-/m0/s1.
What are the key properties of (3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 435.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 58460934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).