(3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C21H26FNO2S — CID 22876244

IUPAC(3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2F)N1
InChIInChI=1S/C21H26FNO2S/c1-3-5-14-21(4-2)15-26(24,25)19-13-9-7-11-17(19)20(23-21)16-10-6-8-12-18(16)22/h6-13,20,23H,3-5,14-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyGPCCWTQCPYILSL-LEWJYISDSA-N
MW375.51 g/mol
LogP4.63
Rot. Bonds5

About (3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

(3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 22876244) has the molecular formula C21H26FNO2S and a molecular weight of 375.51 g/mol. Its IUPAC name is (3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID22876244
Molecular FormulaC21H26FNO2S
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name(3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2F)N1
InChIInChI=1S/C21H26FNO2S/c1-3-5-14-21(4-2)15-26(24,25)19-13-9-7-11-17(19)20(23-21)16-10-6-8-12-18(16)22/h6-13,20,23H,3-5,14-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyGPCCWTQCPYILSL-LEWJYISDSA-N
XLogP4.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 22876244) is (3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2ccccc2F)N1.
What is the InChIKey of (3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is GPCCWTQCPYILSL-LEWJYISDSA-N. The full InChI is InChI=1S/C21H26FNO2S/c1-3-5-14-21(4-2)15-26(24,25)19-13-9-7-11-17(19)20(23-21)16-10-6-8-12-18(16)22/h6-13,20,23H,3-5,14-15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
(3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 375.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 22876244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).