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

C21H26FNS — CID 70308423

IUPAC(3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCCC[C@@]1(CC)CSc2ccccc2[C@@H](c2ccc(F)cc2)N1
InChIInChI=1S/C21H26FNS/c1-3-5-14-21(4-2)15-24-19-9-7-6-8-18(19)20(23-21)16-10-12-17(22)13-11-16/h6-13,20,23H,3-5,14-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyJAXFLXBJXNYSMC-RTWAWAEBSA-N
MW343.51 g/mol
LogP5.95
Rot. Bonds5

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

(3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 70308423) has the molecular formula C21H26FNS and a molecular weight of 343.51 g/mol. Its IUPAC name is (3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name(3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine
PubChem CID70308423
Molecular FormulaC21H26FNS
Molecular Weight343.51 g/mol
Exact Mass343.18
IUPAC Name(3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCCC[C@@]1(CC)CSc2ccccc2[C@@H](c2ccc(F)cc2)N1
InChIInChI=1S/C21H26FNS/c1-3-5-14-21(4-2)15-24-19-9-7-6-8-18(19)20(23-21)16-10-12-17(22)13-11-16/h6-13,20,23H,3-5,14-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyJAXFLXBJXNYSMC-RTWAWAEBSA-N
XLogP5.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of (3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine (CID 70308423) is (3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for (3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for (3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine is CCCC[C@@]1(CC)CSc2ccccc2[C@@H](c2ccc(F)cc2)N1.
What is the InChIKey of (3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is JAXFLXBJXNYSMC-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H26FNS/c1-3-5-14-21(4-2)15-24-19-9-7-6-8-18(19)20(23-21)16-10-12-17(22)13-11-16/h6-13,20,23H,3-5,14-15H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine?
(3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 343.51 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 70308423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).