(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide

C22H26F3NO3S — CID 18665675

IUPAC(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
SMILESCC[C@]1(CCCC(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H26F3NO3S/c1-3-21(12-7-13-22(23,24)25)15-30(27,28)19-14-17(29-2)10-11-18(19)20(26-21)16-8-5-4-6-9-16/h4-6,8-11,14,20,26H,3,7,12-13,15H2,1-2H3/t20-,21-/m0/s1
InChIKeyKMWLSYZOJOEGSQ-SFTDATJTSA-N
MW441.52 g/mol
LogP5.04
Rot. Bonds6

About (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide

(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide (PubChem CID 18665675) has the molecular formula C22H26F3NO3S and a molecular weight of 441.52 g/mol. Its IUPAC name is (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
PubChem CID18665675
Molecular FormulaC22H26F3NO3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
SMILESCC[C@]1(CCCC(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H26F3NO3S/c1-3-21(12-7-13-22(23,24)25)15-30(27,28)19-14-17(29-2)10-11-18(19)20(26-21)16-8-5-4-6-9-16/h4-6,8-11,14,20,26H,3,7,12-13,15H2,1-2H3/t20-,21-/m0/s1
InChIKeyKMWLSYZOJOEGSQ-SFTDATJTSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide (CID 18665675) is (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide is CC[C@]1(CCCC(F)(F)F)CS(=O)(=O)c2cc(OC)ccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
The InChIKey is KMWLSYZOJOEGSQ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H26F3NO3S/c1-3-21(12-7-13-22(23,24)25)15-30(27,28)19-14-17(29-2)10-11-18(19)20(26-21)16-8-5-4-6-9-16/h4-6,8-11,14,20,26H,3,7,12-13,15H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
(3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide has a molecular weight of 441.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-ethyl-8-methoxy-5-phenyl-3-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 18665675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).